Cargando…
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...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
|
| Materias: | |
| 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 |