APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION

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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Bibliografske podrobnosti
Những tác giả chính: Nguyen, Minh Thao, Bui, Tho Thanh, Phan, Trung Cang, Ho, Sy Linh
Format: Bài viết
Jezik:English
Izdano: Trường Đại học Đà Lạt 2024
Teme:
CO adsorption
Density functional theory
Genetic algorithm
Online dostop:https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256914
https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312
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Internet

https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256914
https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312

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