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<sub>60</sub> buckyball, which possesses the icosahedral (<inline-formula><math xmlns="http://www.w3.org/1998/Math/Mat...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-06-01
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| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/13/13/1912 |