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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Những tác giả chính:	Nguyen, Minh Thao, Bui, Tho Thanh, Phan, Trung Cang, Ho, Sy Linh
Định dạng:	Bài viết
Ngôn ngữ:	English
Được phát hành:	Trường Đại học Đà Lạt 2024
Những chủ đề:	CO adsorption Density functional theory Genetic algorithm
Truy cập trực tuyến:	https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256914 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312
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id	oai:scholar.dlu.edu.vn:DLU123456789-256914
record_format	dspace
spelling	oai:scholar.dlu.edu.vn:DLU123456789-2569142024-12-29T01:13:07Z APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION Nguyen, Minh Thao Bui, Tho Thanh Phan, Trung Cang Ho, Sy Linh CO adsorption Density functional theory Genetic algorithm 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. 2024-12-29T00:39:23Z 2024-12-29T00:39:23Z 2024 Article 0866-787X https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256914 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312 10.37569/DalatUniversity.14.3.1312(2024) en Dalat University Journal of Science, Volume 14, Issue 3; p.143-152 application/pdf Trường Đại học Đà Lạt
institution	Thư viện Trường Đại học Đà Lạt
collection	Thư viện số
language	English
topic	CO adsorption Density functional theory Genetic algorithm
spellingShingle	CO adsorption Density functional theory Genetic algorithm Nguyen, Minh Thao Bui, Tho Thanh Phan, Trung Cang Ho, Sy Linh APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION
description	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.
format	Article
author	Nguyen, Minh Thao Bui, Tho Thanh Phan, Trung Cang Ho, Sy Linh
author_facet	Nguyen, Minh Thao Bui, Tho Thanh Phan, Trung Cang Ho, Sy Linh
author_sort	Nguyen, Minh Thao
title	APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION
title_short	APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION
title_full	APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION
title_fullStr	APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION
title_full_unstemmed	APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION
title_sort	applying the genetic algorithm and quantum chemical calculations to study the structure of the sc2b6 cluster and its co adsorption
publisher	Trường Đại học Đà Lạt
publishDate	2024
url	https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256914 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312
_version_	1819767904339492864

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

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