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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-06-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/13/1912 |
| _version_ | 1797591175472873472 |
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| author | Chung-Yuan Ren Raj Kumar Paudel Yia-Chung Chang |
| author_facet | Chung-Yuan Ren Raj Kumar Paudel Yia-Chung Chang |
| author_sort | Chung-Yuan Ren |
| collection | DOAJ |
| description | 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/MathML" display="inline"><semantics><mrow><msub><mrow><mi>I</mi></mrow><mrow><mi>h</mi></mrow></msub></mrow></semantics></math></inline-formula>) point-group symmetry with 120 symmetry operations. We demonstrate that our approach is much more efficient than the conventional approach based on three-dimensional plane waves. When applied to the calculation of optical transitions, our method is more than one order of magnitude faster than the existing DFT package with a conventional plane-wave basis. This makes it very convenient for modeling optical and transport properties of quantum devices related to buckyball crystals. The method introduced here can be easily extended to other fullerene-like materials. |
| first_indexed | 2024-03-11T01:33:48Z |
| format | Article |
| id | doaj.art-f9fd6e94f76a499682733627def21f00 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T01:33:48Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-f9fd6e94f76a499682733627def21f002023-11-18T17:11:14ZengMDPI AGNanomaterials2079-49912023-06-011313191210.3390/nano13131912Density Functional Theory for Buckyballs within Symmetrized Icosahedral BasisChung-Yuan Ren0Raj Kumar Paudel1Yia-Chung Chang2Department of Physics, National Kaohsiung Normal University, Kaohsiung 824, TaiwanResearch Center for Applied Sciences, Academia Sinica, Taipei 115, TaiwanResearch Center for Applied Sciences, Academia Sinica, Taipei 115, TaiwanWe 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/MathML" display="inline"><semantics><mrow><msub><mrow><mi>I</mi></mrow><mrow><mi>h</mi></mrow></msub></mrow></semantics></math></inline-formula>) point-group symmetry with 120 symmetry operations. We demonstrate that our approach is much more efficient than the conventional approach based on three-dimensional plane waves. When applied to the calculation of optical transitions, our method is more than one order of magnitude faster than the existing DFT package with a conventional plane-wave basis. This makes it very convenient for modeling optical and transport properties of quantum devices related to buckyball crystals. The method introduced here can be easily extended to other fullerene-like materials.https://www.mdpi.com/2079-4991/13/13/1912density functional theory (DFT)C<sub>60</sub>buckyballsymmetrized icosahedral basisoptical absorption spectrum |
| spellingShingle | Chung-Yuan Ren Raj Kumar Paudel Yia-Chung Chang Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis Nanomaterials density functional theory (DFT) C<sub>60</sub> buckyball symmetrized icosahedral basis optical absorption spectrum |
| title | Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis |
| title_full | Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis |
| title_fullStr | Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis |
| title_full_unstemmed | Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis |
| title_short | Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis |
| title_sort | density functional theory for buckyballs within symmetrized icosahedral basis |
| topic | density functional theory (DFT) C<sub>60</sub> buckyball symmetrized icosahedral basis optical absorption spectrum |
| url | https://www.mdpi.com/2079-4991/13/13/1912 |
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