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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| Format: | Article |
| Language: | English |
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Dalat University
2024-09-01
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| Series: | Tạp chí Khoa học Đại học Đà Lạt |
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| Online Access: | https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312 |
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| _version_ | 1823857040945053696 |
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| author | Minh Thao Nguyen Tho Thanh Bui Trung Cang Phan Sy Linh Ho |
| author_facet | Minh Thao Nguyen Tho Thanh Bui Trung Cang Phan Sy Linh Ho |
| author_sort | Minh Thao Nguyen |
| collection | DOAJ |
| 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.
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| format | Article |
| id | doaj-art-1ee4c4e1ead1471a9f74c8b4c7b76023 |
| institution | Kabale University |
| issn | 0866-787X |
| language | English |
| publishDate | 2024-09-01 |
| publisher | Dalat University |
| record_format | Article |
| series | Tạp chí Khoa học Đại học Đà Lạt |
| spelling | doaj-art-1ee4c4e1ead1471a9f74c8b4c7b760232025-02-12T01:00:41ZengDalat UniversityTạp chí Khoa học Đại học Đà Lạt0866-787X2024-09-0114310.37569/DalatUniversity.14.3.1312(2024)APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTIONMinh Thao Nguyen0https://orcid.org/0000-0002-3953-4689Tho Thanh Bui1https://orcid.org/0009-0008-7462-930XTrung Cang Phan2https://orcid.org/0009-0008-6118-5519Sy Linh Ho3https://orcid.org/0009-0006-0125-6085Dong Thap UniversityUniversity of Science, Vietnam National University Ho Chi Minh CityDong Thap UniversityDong Thap UniversityWe 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. https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312CO adsorptionDensity functional theoryGenetic algorithm. |
| spellingShingle | Minh Thao Nguyen Tho Thanh Bui Trung Cang Phan Sy Linh Ho APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION Tạp chí Khoa học Đại học Đà Lạt CO adsorption Density functional theory Genetic algorithm. |
| title | 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_short | 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 |
| topic | CO adsorption Density functional theory Genetic algorithm. |
| url | https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1312 |
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