Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”

Journal Article · Tue Mar 27 04:00:00 EDT 2018 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.8b02894· OSTI ID:1544296

Shi, Hongbo ^[1]; Koskinen, Pekka ^[2]; Ramasubramaniam, Ashwin ^[3]

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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

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.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• DOE Contract Number: SC0010610
• OSTI ID: 1544296
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 15 Vol. 122; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English