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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Band gap bowing parameter in pseudomorphic Al{sub x}Ga{sub 1−x}N/GaN high electron mobility transistor structures

A method for evaluation of aluminium composition in pseudomorphic Al{sub x}Ga{sub 1−x}N layer from the measured photoluminescence (PL) peak energy is presented here. The layers were grown by metalorganic chemical vapor deposition and characterized by high resolution X-ray diffraction (HRXRD), PL, cathodoluminescence, and atomic force microscopy. We estimated the value of biaxial stress in pseudomorphic Al{sub x}Ga{sub 1−x}N layers grown on sapphire and silicon carbide substrates using HRXRD scans. The effect of biaxial stress on the room temperature band edge luminescence in pseudomorphic Al{sub x}Ga{sub 1−x}N/GaN layers for various aluminium compositions in the range of 0.2 < x < 0.3 was determined. The value of pressure coefficient of band gap was also estimated. The stress corrected bowing parameter in Al{sub x}Ga{sub 1−x}N was determined as 0.50 ± 0.06 eV. Our values match well with the theoretically obtained value of bowing parameter from the density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Benchmarking third-order cluster perturbation theory for electronically excited states

In this study, we investigate the reliability of cluster perturbation (CP) theory applied to the calculation of electronically excited states through a comprehensive benchmark. In CP theory, perturbative corrections are added to the properties of a parent excitation space, which converge toward the properties of a target excitation space. For the CPS(D-n) model, perturbative corrections through order n are added to the coupled cluster singles (CCS) excitation energies to target the coupled cluster singles and doubles (CCSD) excitation energies. Through a comparative analysis of excitation energy calculations across a diverse set of molecules and wavefunction methods, we present a comprehensive evaluation of the accuracy of the third-order CPS(D) model, CPS(D-3), in calculating excitation energies. Further, our findings demonstrate that CPS(D-3) is a reliable alternative to established methods, particularly CCSD, while systematically overestimating the excitation energies compared to high-level coupled cluster methods such as CC3. These results highlight the strengths and limitations of CPS(D-3), as well as the promising directions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations

The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry to accelerate the convergence of self-consistent field (SCF) iterations in Hartree–Fock theory and Kohn–Sham density functional theory. The C-DIIS method requires the explicit storage of the density matrix, the Fock matrix, and the commutator matrix. Hence, the method can only be used for systems with a relatively small basis set, such as the Gaussian basis set. We develop a new method that enables the C-DIIS method to be efficiently employed in electronic structure calculations with a large basis set such as planewaves for the first time. The key ingredient is the projection of both the density matrix and the commutator matrix to an auxiliary matrix called the gauge-fixing matrix. The resulting projected commutator-DIIS method (PC-DIIS) only operates on matrices of the same dimension as that consists of Kohn–Sham orbitals. The cost of the method is comparable to that of standard charge mixing schemes used in large basis set calculations. The PC-DIIS method is gauge-invariant, which guarantees that its performance is invariant with respect to any unitary transformation of the Kohn–Sham orbitals. We demonstrate that the PC-DIIS method can be viewed as an extension of an iterative eigensolver for nonlinear problems. We use the PC-DIIS method for accelerating Kohn–Sham density functional theory calculations with hybrid exchange–correlation functionals, and demonstrate its superior performance compared to the commonly used nested two-level SCF iteration procedure. Furthermore, we demonstrate that in the context of ab initio molecular dynamics (MD) simulation with hybrid functionals one can extrapolate the gauge-fixing matrix to achieve the goal of extrapolating the entire density matrix implicitly along the MD trajectory. Here, numerical results indicate that the new method significantly reduces the number of SCF iterations per MD step, compared to the commonly used strategy of extrapolating the electron density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Investigation of the Substituting Effect of Chromium on the Electronic Structures and the Half-Metallic Ferromagnetic Properties of BaO

The first-principle methods of density functional theory were used to investigate the doping effect of 3d chromium (Cr) impurities on the electronic properties and the ferromagnetic arrangement of (BaO) barium oxide such as Ba{sub 1−x}Cr{sub x}O compounds at concentrations x = 0.25, 0.5, and 0.75. The p–d exchange coupling between 2p states of oxygen (O) and 3d (Cr) partially filled levels induces magnetism in the Ba{sub 1−x}Cr{sub x}O compounds. The majority- and minority-spin states exhibit respectively metallic and semiconducting features, leading to a half-metallic (HM) character with 100% spin polarization for all concentrations. The Ba{sub 0.75}Cr{sub 0.25}O, Ba{sub 0.5}Cr{sub 0.5}O, and Ba{sub 0.25}Cr{sub 0.75}O compounds have integral total magnetic moments of 4 μ{sub B} per Cr atom with HM gaps of 0.055, 0.218, and 0.308 eV, respectively. These behaviors form accurate half-metallic ferromagnets and make Ba{sub 1−x}Cr{sub x}O as potential materials for possible spintronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations

Formation energies of various intrinsic defects and defect complexes in ZnO have been calculated using a density-functional-theory-based pseudopotential all-electron method. The various defects considered are oxygen vacancy (V{sub O}), zinc vacancy (V{sub Zn}), oxygen at an interstitial site (O{sub i}), Zn at an interstitial site (Zn{sub i}), Zn at V{sub O} (Zn{sub O}), O at V{sub Zn}(O{sub Zn}), and an antisite pair (combination of the preceding two defects). In addition, defect complexes like (V{sub O}+Zn{sub i}) and Zn-vacancy clusters are studied. The Schokkty pair (V{sub O}+V{sub Zn}) and Frenkel pairs [(V{sub O}+O{sub i}) and (V{sub Zn}+Zn{sub i})] are considered theoretically for the first time. Upon comparing the formation energies of these defects, we find that V{sub O} would be the dominant intrinsic defect under both Zn-rich and O-rich conditions and it is a deep double donor. Both Zn{sub O} and Zn{sub i} are found to be shallow donors. The low formation energy of donor-type intrinsic defects could lead to difficulty in achieving p-type conductivity in ZnO. Defect complexes have charge transitions deep inside the band gap. The red, yellow, and green photoluminescence peaks of undoped samples can be assigned to some of the defect complexes considered. It is believed that the red luminescence originates from an electronic transition in V{sub O}, but we find that it can originate from the antisite Zn{sub O} defect. Charge density and electron-localization function analyses have been used to understand the effect of these defects on the ZnO lattice. The electronic structure of ZnO with intrinsic defects has been studied using density-of-states and electronic band structure plots. The acceptor levels introduced by V{sub Zn} are relatively localized, making it difficult to achieve p-type conductivity with sufficient hole mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Runtime performance of a GAMESS quantum chemistry application offloaded to GPUs

Summary Computational chemistry is at the forefront of solving urgent societal problems, such as polymer upcycling and carbon capture. The complexity of modeling these processes at appropriate length and time scales is mainly manifested in the number and types of chemical species involved in the reactions and may require models of several thousand atoms and large basis sets to accurately capture the chemical complexity and heterogeneity in the physical and chemical processes. The quantum chemistry package General Atomic and Molecular Electronic Structure System (GAMESS) has a wide array of methods that can efficiently and accurately treat complex chemical systems. In this work, we have used the GAMESS Effective Fragment Molecule Orbital (EFMO) method for electronic structure calculation of a challenging mesoporous silica nanoparticle (MSN) model surrounded by about 4700 water molecules to investigate the strong scaling and GPU offloading on hybrid CPU‐GPU nodes. Experiments were performed on the Perlmutter platform at the National Energy Research Scientific Computing Center. Good strong scaling and load balancing have been observed on up to 88 hybrid nodes for different settings of the execution parameters for the calculation considered here. When GPUs are oversubscribed by offloading work from multiple CPU processes, using the NVIDIA multi‐process service (MPS) has consistently reduced time to solution and energy consumed. Additionally, for some configuration parameter settings, oversubscription with MPS improved performance by up to 5.8% over the case without oversubscription.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Synthesis, structure, and characterization of two new bismuth(III) selenite/tellurite nitrates: [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}](NO{sub 3}) and [Bi(TeO{sub 3})](NO{sub 3})

Two new bismuth(III) selenite/tellurite nitrates, [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}](NO{sub 3}) and [Bi(TeO{sub 3})](NO{sub 3}), have been synthesized by conventional facile hydrothermal method at middle temperature 200 °C and characterized by single-crystal X-ray diffraction, powder diffraction, UV–vis–NIR optical absorption spectrum, infrared spectrum and thermal analylsis. Both [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}](NO{sub 3}) and [Bi(TeO3)](NO3) crystallize in the monoclinic centronsymmetric space group P2{sub 1}/c with a=9.9403(4) Å, b=9.6857(4) Å, c=10.6864(5) Å, β=93.1150(10)° for [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}](NO{sub 3}) and a=8.1489(3) Å, b=9.0663(4) Å, c=7.4729(3) Å, β=114.899(2)° for Bi(TeO3)(NO3), respectively. The two compounds, whose structures are composed of three different asymmetric building units, exhibit two different types of structures. The structure of [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}](NO{sub 3}) features a three-dimensional (3D) bismuth(III) selenite cationic tunnel structure [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}] {sup 3}{sub ∞} with NO{sub 3}{sup −} anion group filling in the 1D tunnel along b axis. The structure of [Bi(TeO{sub 3})](NO{sub 3}) features 2D bismuth(III) tellurite [Bi(TeO{sub 3}){sub 2}]{sup 2}{sub ∞} layers separated by NO{sub 3}{sup −} anion groups. The results of optical diffuse-reflectance spectrum measurements and electronic structure calculations based on density functional theory methods show that the two compounds are wide band-gap semiconductors. - Graphical abstract: Two novel bismuth{sup III} selenite/tellurite nitrates [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}](NO{sub 3}) with 3D tunnel structure and [Bi(TeO{sub 3})](NO{sub 3}) with 2D layer structure have been firstly synthesized and characterized. Display Omitted - Highlights: • Two novel bismuth{sup III} nitrates [(Bi{sub 3}O{sub 2})(SeO{sub 3}){sub 2}](NO{sub 3}) and [Bi(TeO{sub 3})](NO{sub 3}) were firstly synthesized. • The two compounds were wide band-gap semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Electronic structure and anisotropic chemical bonding in TiNF from ab initio study

Accounting for disorder in anatase titanium nitride fluoride TiNF is done through atoms re-distributions based on geometry optimizations using ultra soft pseudo potentials within density functional theory DFT. The fully geometry relaxed structures are found to keep the body centering of anatase (I4{sub 1}/amd No. 141). The new structural setups are identified with space groups I-4m2 No. 119 and Imm2 No. 44 which obey the 'group to subgroup' relationships with respect to anatase. In the ground state Imm2 structure identified from energy differences, TiNF is found semi-conducting with similar density of states features to anatase TiO{sub 2} and a chemical bonding differentiated between covalent like Ti-N versus ionic like Ti-F. Inter-anion N-F bonding is also identified. - Graphical Abstract: The geometry optimized ground state anatase derived TiNF structure with arrangement of open faceted TiN3F3 distorted octahedra. The insert shows the arrangement of octahedra in anatase TiO{sub 2}. Highlights: Black-Right-Pointing-Pointer Original approach of TiNF structure for addressing the electronic band structure. Black-Right-Pointing-Pointer Based on anatase, two different ordering scheme models with geometry optimization. Black-Right-Pointing-Pointer New structures obeying the group{yields}subgroup relationships with Imm2 ground state from energy. Black-Right-Pointing-Pointer In the ground state TiNF is found semi-conducting with similar density of states to anatase TiO{sub 2}. Black-Right-Pointing-Pointer Chemical bonding differentiated between covalent like Ti-N and ionic Ti-F.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

First-Principles Calculations to Investigate the Structural, Electronic, and Half-Metallic Properties of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) Quaternary Heusler Alloys

The structural, electronic, and magnetic properties of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) quaternary Heusler alloys have been investigated using first-principles density functional theory within generalized gradient approximation (GGA) and local spin-density approximation with Hubbard-U corrections (LSDA+U). The calculations have been performed using the full-potential linearized augmented Plane wave plus local orbitals method. The crystal structures of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} were found to be cubic in (F-43m) symmetry for x = 0, 1 and cubic in (P-43m) symmetry for x = 0.25, 0.75, while tetragonal in (P-4m2) symmetry for x = 0.5. The results show that all Ti{sub 2}RhSn1-xSix, Ti{sub 2}RhGe{sub 0.75}Si{sub 0.25}, and Ti{sub 2}RhGe alloys are half-metallic ferrimagnetic. These new materials are good candidates for potential applications in spintronic.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Influence of Size Effects on the Electronic Structure of Hexagonal Gallium Telluride

Using methods of the density functional theory, the electronic band structure of a hexagonal modification of the layered GaTe semiconductor has been calculated. The structural parameters of a bulk crystal with the β-polytype symmetry have been determined taking into account van der Waals interactions and agree with experimental data for polycrystalline films within 2%. Estimates for the position of extrema of the upper valence band and the lower conduction band have been obtained with respect to the vacuum level for bulk β-GaTe and for ultrathin plates with the number of elementary layers ranging from 1 to 10, which corresponds to a thickness range of 0.5–8 nm. The calculations demonstrate that hexagonal GaTe is an indirect band gap semiconductor with a forbidden band width varying from 0.8 eV in the bulk material to 2.3 eV in the monolayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti{sub 2}FeZ (Z = Al, Ga, and In)

Using density functional theory with the full-potential linearized augmented plane-wave method (FP-LAPW), we have study the structural, electronic, and magnetic properties of Ti{sub 2}FeZ (Z = Al, Ga, and In) alloys with Hg{sub 2}CuTi-type structure. The magnetic stabilities reveal that all our compounds exhibit ferrimagnetic (FiM) behaviors. The electronic structure report the existence of a gap energy equal to 0.56, 0.60, and 0.64 eV for Ti{sub 2}FeAl, Ti{sub 2}FeGa, and Ti{sub 2}FeIn, respectively, in the spin-down state and divulge metallic intersections at the Fermi level for the spin-up state. These results indicate that our compounds have a half-metallic (HM) nature. In addition to this, the total magnetic moments are in agreement with the obtained one by the Slater-Pauling rule (M{sub tot} = Z{sub tot} − 18), which indicates the 100% spin polarization for these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A novel Bi-based phosphomolybdate photocatalyst K{sub 2}Bi(PO{sub 4})(MoO{sub 4}): Crystal structure, electronic structure and photocatalytic activity

Graphical abstract: - Highlights: • A new type of phosphomolybdate K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) photocatalyst was successfully synthesized. • The products synthesized at 600 °C were mainly composed of nano-cubes. • The indirect band gap of K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) has been determined to be 2.93 eV. • K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) synthesized at 600 °C exhibits the highest photocatalytic activity. • The electronic structure was calculated by density functional calculations. - Abstract: A novel phosphomolybdate photocatalyst K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) has been successfully developed via a solid-state reaction. The products were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), diffuse reflectance spectrum (DRS) and photoluminescence (PL) spectra. The photocatalytic activities of the samples prepared at different temperature were determined by the photooxidative decomposition of methylene blue (MB) in aqueous solution. The results revealed that K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) can be used as an effective photocatalyst under UV–vis irradiation and the nanocubes obtained at 600 °C exhibits the highest photocatalytic activity. The photodegradation of MB by K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) nanocrystals followed the first-order kinetics. Theoretical calculations on electronic structure confirmed the indirect optical transitions property in the absorption edge region of K{sub 2}Bi(PO{sub 4})(MoO{sub 4}), and the orbital constitutions of CB and VB were also analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators

We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order to exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3 ) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Improved quasiparticle self-consistent electronic band structure and excitons in β – LiGaO 2

The band structure of β–LiGaO 2 is calculated using the quasiparticle self-consistent QSGWˆ method where the screened Coulomb interaction Wˆ is evaluated including electron-hole interaction ladder diagrams and G is the one-electron Green's function. Improved convergence compared to previous calculations leads to a significantly larger band gap of about 7.0 eV. However, exciton binding energies are found to be large and lead to an exciton gap of about 6.0 eV if also a zero-point-motion correction of about –0.4 eV is included. Furthermore, these results are in excellent agreement with recent experimental results on the onset of absorption. Besides the excitons observed thus far, the calculations indicate the existence of a Rydberg-like series of exciton excited states, which is however modified from the classical Wannier exciton model by the anisotropies of the material and the more complex mixing of Bloch states in the excitons resulting from the Bethe-Salpeter equation. The exciton fine structure and the exciton wave functions are visualized and analyzed in various ways.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Effect of chemical substitutions on photo-switching properties of 3-hydroxy-picolinic acid studied by ab initio methods

Effect of chemical substitutions to the molecular structure of 3-hydroxy-picolinic acid on photo-switching properties of the system operating on excited-state intramolecular double proton transfer (d-ESIPT) process [M. F. Rode and A. L. Sobolewski, Chem. Phys. 409, 41 (2012)] was studied with the aid of electronic structure theory methods. It was shown that simultaneous application of electron-donating and electron-withdrawing substitutions at certain positions of the molecular frame increases the height of the S{sub 0}-state tautomerization barrier (ensuring thermal stability of isomers) and facilitates a barrierless access to the S{sub 1}/S{sub 0} conical intersection from the Franck-Condon region of the S{sub 1} potential-energy surface. Results of study point to the conclusion that the most challenging issue for practical design of a fast molecular photoswitch based on d-ESIPT phenomenon are to ensure a selectivity of optical excitation of a given tautomeric form of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗