DOE OSTI · 1544296
Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”
Abstract
The valence electron configuration for the Pt atom was incorrectly recorded as 5d86s2 instead of 5d96s1 in the self-consistent charge density-functional tight-binding (DFTB)(1,2) Slater–Koster file for Pt–Pt interactions, which was uploaded as Supporting Information for our original paper.(3) This error occurred only during conversion of the Pt–Pt Hotbit(4,5) file to the DFTB+ format;(6) the tight-binding parametrization was performed entirely in Hotbit with the correct valence electron configuration. Thus, the results and conclusions of our study remain unaffected. Corrected Slater–Koster files are provided as Supporting Information to this erratum.
Keep this discovery
Explore connections, maps & timelines
Shi, Hongbo, Koskinen, Pekka, Ramasubramaniam, Ashwin. 2018-03-27. Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”. https://doi.org/10.1021/acs.jpca.8b02894
Cite the original work for its findings. Save a collection to share your selection of sources.