Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis

We have developed a highly efficient computation method based on density functional theory (DFT) within a set of fully symmetrized basis functions for the C(60) buckyball, which possesses the icosahedral ([Formula: see text]) point-group symmetry with 120 symmetry operations. We demonstrate that our...

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Detalles Bibliográficos
Autores principales: Ren, Chung-Yuan, Paudel, Raj Kumar, Chang, Yia-Chung
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10343778/
https://www.ncbi.nlm.nih.gov/pubmed/37446428
http://dx.doi.org/10.3390/nano13131912

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10343778/
https://www.ncbi.nlm.nih.gov/pubmed/37446428
http://dx.doi.org/10.3390/nano13131912

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