skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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.

Authors:
 [1];  [2]; ORCiD logo [3]
  1. Univ. of Massachusetts, Amherst, MA (United States). Dept. of Chemical Engineering
  2. Department of Physics, University of Jyväskylä, Jyväskylä (Finland)
  3. Univ. of Massachusetts, Amherst, MA (United States). Dept. of Mechanical and Industrial Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1544296
DOE Contract Number:  
SC0010610
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 122; Journal Issue: 15; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Shi, Hongbo, Koskinen, Pekka, and Ramasubramaniam, Ashwin. Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”. United States: N. p., 2018. Web. doi:10.1021/acs.jpca.8b02894.
Shi, Hongbo, Koskinen, Pekka, & Ramasubramaniam, Ashwin. Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”. United States. doi:10.1021/acs.jpca.8b02894.
Shi, Hongbo, Koskinen, Pekka, and Ramasubramaniam, Ashwin. Tue . "Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”". United States. doi:10.1021/acs.jpca.8b02894.
@article{osti_1544296,
title = {Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”},
author = {Shi, Hongbo and Koskinen, Pekka and Ramasubramaniam, Ashwin},
abstractNote = {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.},
doi = {10.1021/acs.jpca.8b02894},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
issn = {1089-5639},
number = 15,
volume = 122,
place = {United States},
year = {2018},
month = {3}
}