Processing and crystallographic structure of non-equilibrium Si-doped HfO[subscript 2]
Abstract not provided
Hou, Dong↗
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Electron attachment and positive ion chemistry of monohydrogenated fluorocarbon radicals
Rate coefficients and product branching fractions for electron attachment and for reaction with Ar{sup +} are measured over the temperature range 300–585 K for three monohydrogenated fluorocarbon (HFC) radicals (CF{sub 3}CHF, CHF{sub 2}CF{sub 2}, and CF{sub 3}CHFCF{sub 2}), as well as their five closed-shell precursors (1-HC{sub 2}F{sub 4}I, 2-HC{sub 2}F{sub 4}I, 2-HC{sub 2}F{sub 4}Br, 1-HC{sub 3}F{sub 6}I, 2-HC{sub 3}F{sub 6}Br). Attachment to the HFC radicals is always fairly inefficient (between 0.1% and 10% of the Vogt–Wannier capture rate), but generally faster than attachment to analogous perfluorinated carbon radicals. The primary products in all cases are HF-loss to yield C{sub n}F{sub m−1}{sup −} anions, with only a minor branching to F{sup −} product. In all cases the temperature dependences are weak. Attachment to the precursor halocarbons is near the capture rate with a slight negative temperature dependence in all cases except for 2-HC{sub 2}F{sub 4}Br, which is ∼10% efficient at 300 K and becomes more efficient, approaching the capture rate at higher temperatures. All attachment kinetics are successfully reproduced using a kinetic modeling approach. Reaction of the HFC radicals with Ar{sup +} proceeds at or near the calculated collisional rate coefficient in all cases, yielding a wide variety of product ions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces
The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the accuracy of the combined DFT and post-HF incremental scheme is established for all the noble-gas atoms. With relative deviations smaller than 4% and 11%, good agreement is also achieved by applying the vdW-corrected DFT treatments PBE-D3 and vdW-DF2 for noble-gas atoms heavier than neon.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Synthesis of LaF{sub 3} nanosheets with high fluorine mobility investigated by NMR relaxometry and diffusometry
Ionically conducting lanthanum fluoride (LaF{sub 3}), displaying a nanoscopic lamellar structure, has been synthesized at the surface of an aqueous solution of LaCl{sub 3} and HF. The structure and the chemical composition of the conductor have been analyzed by SEM, electron probe microanalysis, X-ray powder diffraction, FTIR, and {sup 19}F magic angle spinning nuclear magnetic resonance (NMR) spectroscopy. The fluorine dynamics have been studied by NMR diffusometry and relaxometry in a temperature range from room temperature up to 875 K. The fluorine self-diffusion coefficient of the nanostructured LaF{sub 3} is about two orders of magnitude larger than that of bulk LaF{sub 3}. This novel material is highly promising for many typical applications of fluorine ionic systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Thermal effects on the Raman phonon of few-layer phosphorene
Two-dimensional phosphorene is a promising channel material for next generation transistor applications due to its superior carrier transport property. Here, we report the influence of thermal effects on the Raman phonon of few-layer phosphorene formed on hafnium-dioxide (HfO{sub 2}) high-k dielectric. When annealed at elevated temperatures (up to 200 °C), the phosphorene film was found to exhibit a blue shift in both the out-of-plane (A{sup 1}{sub g}) and in-plane (B{sub 2g} and A{sup 2}{sub g}) phonon modes as a result of compressive strain effect. This is attributed to the out-diffusion of hafnium (Hf) atoms from the underlying HfO{sub 2} dielectric, which compresses the phosphorene in both the zigzag and armchair directions. With a further increase in thermal energy beyond 250 °C, strain relaxation within phosphorene eventually took place. When this happens, the phosphorene was unable to retain its intrinsic crystallinity prior to annealing, as evident from the broadening of full-width at half maximum of the Raman phonon. These results provide an important insight into the impact of thermal effects on the structural integrity of phosphorene when integrated with high-k gate dielectric.
36 MATERIALS SCIENCE↗
Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures
We present single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature, with simple configuration interaction (CI). To this end, we introduce the Wick theorem for nonorthogonal determinants, which enables an efficient implementation in conjunction with the direct CI scheme. The proposed approach, termed spin-extended CI with singles and doubles, achieves a balanced treatment between dynamic and static correlations. To approximately account for the quadruple excitations, we also modify the well-known Davidson correction. We report that our approaches yield surprisingly accurate potential curves for HF, H{sub 2}O, N{sub 2}, and a hydrogen lattice, compared to traditional single reference wave function methods at the same computational scaling as regular CI.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Hydrogen doping in HfO{sub 2} resistance change random access memory
The structures and energies of hydrogen-doped monoclinic hafnium dioxide were calculated using density-functional theory. The electronic interactions are described within the LDA + U formalism, where on-site Coulomb corrections are applied to the 5d orbital electrons of Hf atoms and 2p orbital electrons of the O atoms. The effects of charge state, defect-defect interactions, and hydrogenation are investigated and compared with experiment. It is found that hydrogenation of HfO{sub 2} resistance-change random access memory devices energetically stabilizes the formation of oxygen vacancies and conductive vacancy filaments through multiple mechanisms, leading to improved switching characteristic and device yield.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Could the description on polynuclear superhalogens by DFT be comparable with high-level ab initio results? A comparison between DFT and CCSD(T)
A systematic density functional theory study including 17 exchange-correlation functionals was performed on different types of superhalogens with high level coupled-cluster single double including perturbative triple excitations (CCSD(T)) results as the reference. The superhalogens selected here cover the ranges from mononuclear to polynuclear structures and from structures with halogen-atom ligands to those with non-halogen ligands, e.g., [MgX{sub 3}]{sup −}, [Mg{sub 2}X{sub 5}]{sup −}, and [Mg{sub 3}X{sub 7}]{sup −} (X = F, Cl, CN). It is clearly indicated that three double-hybrid functionals B2T-PLYP, B2GP-PLYP, B2K-PLYP as well as the range-separated hybrid functional ωB97X are capable of providing results which approach the accuracy at the CCSD(T) level. The basis set effect is usually moderate and, in most cases, it is enough to utilize the basis set of triple-ξ quality, e.g., Def2-TZVP. In addition, the results of the HF and MP2 method are also acceptable here, especially for polynuclear superhalogens where CCSD(T) is probably unpractical.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effects of Ti doping on the dielectric properties of HfO{sub 2} nanoparticles
We report the effects of Ti doping on the dielectric properties of HfO{sub 2} [Hf{sub 1-x}Ti{sub x}O{sub 2} (x = 0.2-0.8)] nanoparticles at room temperature. The Hf{sub 1-x}Ti{sub x}O{sub 2} nanoparticles were synthesized by a wet chemical process. The structural and morphological properties of the derived samples were analyzed with X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and high resolution transmission electron microscopy (HRTEM). Impedance analysis was performed in pelletized samples in the frequency range of 1 MHz to 1 GHz. The obtained results were analyzed in correlation with microstructure and doping concentration in the derived samples. The average size of the Hf{sub 1-x}Ti{sub x}O{sub 2} nanoparticles is typically in the range of 4-8 nm depending on the processing temperature. The Hf{sub 1−x}Ti{sub x}O{sub 2} nanoparticles show reduction in crystallinity with the increase in Ti doping. The dielectric constants of the derived samples decrease with the increase in frequency. The ac-conductivity in the samples increases with the increase in frequency irrespective of Ti concentration and shows significant drop with the increase in Ti concentration at all frequencies.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Silicon nanostructures-induced photoelectrochemical solar water splitting for energy applications
We study the photoelectrochemical (PEC) solar water splitting assisted with synthesized nanostructures. Si nanowires decorated with silver dendrite nanostructures have been synthesized using metal assisted wet chemical etching of (100) Si wafer. Etching has been carried out in an aqueous solution consisting of 5M HF and 0.02M AgNO{sub 3}. Investigations showed that such type of semiconductor nanostructures act as efficient working electrodes for the splitting of normal water in PEC method. An enhancement in the photon-to-current conversion efficiency and solar-to-hydrogen evolution was observed for obtaining a practical source of clean and renewable fuel.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Electrical characterization of TiO{sub 2} nanotubes synthesized through electrochemical anodizing method
In the present paper, the electrochemical anodizing method was used for the obtaining of TiO{sub 2} nanotube layers, developed on titanium surface. Self-organized titanium nanotubes were obtained when an aqueous solution of 49.5 wt % H{sub 2}O – 49.5 wt % glycerol – 1 wt % HF was used as electrolyte, the anodizing time being equal to 8 hours and the applied voltage to 25 V. Scanning electron microscopy shows that the one-dimensional nanostructure has a tubular configuration with an inner diameter of approximately 60 nm and an outer diameter of approximately 100 nm. The electrical properties of these materials were analyzed through dielectric spectroscopy method.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Oxide or carbide nanoparticles synthesized by laser ablation of a bulk Hf target in liquids and their structural, optical, and dielectric properties
Laser ablation of a bulk Hf target in deionized (DI) water, ethanol, or toluene was carried out for the production of nanoparticles' colloidal solutions. Due to the interaction of the ablation plasma plume species with the species which are produced by the liquid decomposition at the plume-liquid interface, hafnia (HfO{sub 2}) nanoparticles are synthesized in DI water, hafnium carbide (HfC) nanoparticles in toluene, and a mixture of these in ethanol. The hafnia nanoparticles are in the monoclinic low temperature phase and in the tetragonal and fcc high temperature phases. Their size distribution follows log-normal function with a median diameter in the range of 4.3–5.3 nm. Nanoparticles synthesized in DI water have band gaps of 5.6 and 5.4 eV, in ethanol 5.72 and 5.65 eV (using low and high pulse energy), and in toluene 3 eV. The values for the relative permittivity in the range of 7.74–8.90 were measured for hafnia nanoparticles' thin films deposited on substrates by drop-casting (self-assembled layers) in parallel plate capacitor structures.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Development of autonomous multirotor platform for exploration missions
This paper outlines development process of unmanned multirotor aerial vehicle HF-4X, which consists of design and manufacturing semi-autonomous UAV dedicated for indoor flight, which would be capable of stable and controllable mission flight. A micro air vehicle was designed to participate in the International Micro Air Vehicle Conference and Flight Competition. In this paper much attention was paid to the structure of flight control system, stabilization algorithms, analysis of IMU sensors, fusion algorithms.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Solid-state laser-pumped high-power electric-discharge HF laser
We report the possibility of creating high-power nonchain electric-discharge HF lasers with an all-solid-state pump source. The maximum energy stored in the pump source capacitors based on solid-state FID-switches is 990 J for the open-circuit voltage of 240 kV. The pulse energy of 30 J is obtained in the hydrogen-containing SF{sub 6} mixture at the electric efficiency of the order of 3%. (lasers)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Detachment instability of self-sustained volume discharge in active media of non-chain HF(DF) lasers
The development of detachment instability in active media of electric-discharge non-chain HF(DF) lasers due to the electron-impact detachment of electrons from negative ions is considered. This instability is initiated in large volumes of SF{sub 6}-based gas mixtures, spatially separated from electrodes and heated by a pulsed CO{sub 2} laser. The self-organisation of self-sustained volume discharge upon laser heating, which results in the formation of quasi-periodic plasma structures within the discharge gap, is experimentally investigated. The evolution of these structures, depending on the gas temperature and specific deposition of electric energy, is analysed. The possible relationship between the self-organisation and detachment instability is discussed. A mechanism of development of single plasma channels in the working media of HF(DF) lasers, based on electron-impact destruction of negative ions is proposed. (active media)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
High-power repetitively pulsed electric-discharge HF laser
A high-power non-chain electric-discharge repetitively pulsed HF laser based on SF{sub 6}-hydrocarbon mixtures is developed and investigated. A pulse energy W{sub g} = 67 J is obtained at a pulse repetition rate of 20 Hz. (lasers)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Generation of an electric signal in the interaction of HF-laser radiation with bottom surface of a water column
Generation of an electrical signal (ES) is experimentally investigated in the interaction of the pulse of a non-chain electric-discharge HF laser with the bottom surface of a water column. It was found that the ES amplitude is influenced by thin water layers (water contacts) present in the system under study, which undergo mechanical action in the process of water column movement initiated by the laser. Approximately ten-fold increase in the ES amplitude is observed if the water layer is present in the gap between the end of the water cell and surface of the quartz plate covering the cell and having a contact with the top water column boundary, as compared to the case of the free top boundary. Possible reasons for the thin water layer influence on ES characteristics and for the mechanism for the second ES peak origin in collapsing of the vapour cavity produced during water volume explosive boiling under the laser radiation are qualitatively discussed. (interaction of laser radiation with matter. laser plasma)
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
On stability of self-sustained volume discharge in working mixtures of non-chain electrochemical HF laser
Burning voltage of a self-sustained volume discharge (SSVD) is studied as a function of the specific energy deposition in SF{sub 5} with C{sub 2}-H{sub 6} and H{sub 2} mixtures, which are working media of a non-chain electrochemical HF laser. It is established that the voltage rises linearly with increasing the specific energy deposition, the relative voltage rise in the SF{sub 6}-C{sub 2}H{sub 6} mixtures being noticeably higher than in pure SF{sub 6} and SF{sub 6}-H{sub 2} mixtures. An assumption is suggested and substantiated on determining the role of molecule dissociation by the electron impact leading to the observed voltage rise. From experimental data we have found approximate energy expenditures of producing dissociation fragments including atomic fluorine in a discharge in pure SF{sub 6}: E-tilde {sub d}(F)= 5{+-}1 eV. The values of E{sub d} well agree with literature data obtained by other experimental methods. A conclusion is drawn that the dissociation process is the main mechanism limiting the current density, which implies SSVD realisation without preliminary gas ionisation in working mixtures of a non-chain HF laser and determines a higher stability of the volume discharge in mixtures of SF{sub 6} with hydrocarbons (deuterocarbons) as compared to mixtures with hydrogen (deuterium). A method is suggested and substantiated for numerical estimation of the limitation effect of the current density and its influence on the SSVD stability. (control of radiation parameters)
74 ATOMIC AND MOLECULAR PHYSICS↗