First-principles research of interaction between 3d-transition metal ions and a graphene divacancy on the supercomputer base

DOI10.1134/S1995080221010170MaRDI QIDQ2656416zbMATH OpenOpenAlexFDO

Authors N. V. Khokhriakov

Publication date 11 March 2021

Published in Lobachevskii Journal of Mathematics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1134/s1995080221010170

zbMATH Keywords

density functional theorygraphenelocal density of statesmathematical modelingtransition metals

Mathematics Subject Classification ID

Statistical mechanics of metals (82D35) Statistical mechanics of nanostructures and nanoparticles (82D80) Computational density functional analysis in statistical mechanics (82M36)

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Cites work

• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations

Cited in

(2)

• Surface work function of chemically derived graphene: a first-principles study
• Modeling vacancies and hydrogen impurities in graphene: a molecular point of view

Describes a project that uses

Uses Software

• MacMolPlt
• NWChem
• GAMESS

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