APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION
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 str...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Dalat University
2024-09-01
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| Series: | Tạp chí Khoa học Đại học Đà Lạt |
| Subjects: | |
| Online Access: | https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312 |
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