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

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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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書誌詳細
主要な著者:	Nguyen, Minh Thao, Bui, Tho Thanh, Phan, Trung Cang, Ho, Sy Linh
フォーマット:	論文
言語:	English
出版事項:	Trường Đại học Đà Lạt 2024
主題:	CO adsorption Density functional theory Genetic algorithm
オンライン･アクセス:	https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256914 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312
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Thư viện lưu trữ:	Thư viện Trường Đại học Đà Lạt

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