A fast and robust algorithm for Bader decomposition of charge density
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Bader charge analysis indicates significant electron transfer from the metal atoms to graphene in all cases, confirming strong covalent interactions between the partially positively charged metal atom and graphene.
“Bader charge analysis30,31 indicates that, as expected, significant amounts of electrons in the metal atoms are transferred to the graphene in all cases, confirming the strong covalent interactions between the partially positively charged metal atom and the graphene”
From Single-atom catalysts for CO <sub>2</sub> electroreduction with significant activity and selectivity improvements (2017) · cites this paper as [31]
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- Authors
- Henkelman, G., Arnaldsson, A., & Jónsson, H.
- Affiliations
- The University of Texas at Austin (US)
- University of Washington (US)
- University of Iceland (IS)
- Corresponding author
- Henkelman, Graeme
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2006-06
- Volume
- 36
- Issue
- 3
- Pages
- 354-360
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2022085321
- Cited by
- 10,723
- References
- 27
- Citations by year
- 2026: 1001 · 2025: 1030 · 2024: 1053 · 2023: 888 · 2022: 879 · 2021: 858 · 2020: 728 · 2019: 697 · 2018: 574 · 2017: 494 · 2016: 445 · 2015: 429 · 2014: 344 · 2013: 286 · 2012: 266
- FWCI
- 37.27
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Computational Materials Science (publishedVersion)
- Funders
- National Science Foundation
- Semiconductor Research Corporation
- Welch Foundation
- Division of Chemistry
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Keywords
- electronic charge density, grid-based algorithm, charge assignment, electrical activity, water molecules, NaCl crystals
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