| Autor: |
Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho |
| Jazyk: |
English<br />Vietnamese |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Tạp chí Khoa học Đại học Đà Lạt, Vol 14, Iss 3 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
0866-787X |
| DOI: |
10.37569/DalatUniversity.14.3.1312(2024) |
| Popis: |
We used the genetic algorithm and quantum chemical calculations to study the structures of the Sc2B6 cluster. The global minimum energy structure has the shape of a hexagonal bipyramid with an Sc atom at each apex and a B6 ring that belongs to the D6h point group symmetry. The second most stable structure has the Cs point group symmetry and can be formed by substituting a Sc atom for a B atom in the ring and a B atom for Sc in one of the apexes. From the computational results, the Sc2B6 cluster is found to be a good candidate to form a nanomaterial for treating CO gas. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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