Polarity and Bonding Properties of Cluster NiCo2S4
Based on density functional theory (DFT),the clusterNiCo2S4was optimized at B3LYP/Lan12dz level in order to determin eleven optimized configurations and analyze their polarity and bonding properties.The results showed that the polarity of configuration 1(3) is the largest and the polarity of conf...
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Harbin University of Science and Technology Publications
2023-02-01
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| Series: | Journal of Harbin University of Science and Technology |
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| Online Access: | https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2186 |
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| author | ZENG Xinyu FANG Zhigang JING Runtian WANG Qian MAO Zhilong ZHU Yiwen |
| author_facet | ZENG Xinyu FANG Zhigang JING Runtian WANG Qian MAO Zhilong ZHU Yiwen |
| author_sort | ZENG Xinyu |
| collection | DOAJ |
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Based on density functional theory (DFT),the clusterNiCo2S4was optimized at B3LYP/Lan12dz level in order to determin eleven optimized configurations and analyze their polarity and bonding properties.The results showed that the polarity of configuration 1(3) is the largest and the polarity of configuration 4(3)is the smallest.In the bond length analysis, Ni-Co and Co-Co bonds have antagonistic effect, and Ni-S, Co-S and S-S bonds have synergistic effect. The bonding effect of the same metal atom is the best, and the same nonmetallic atom is the worst.In the bond level analysis, the bond levels of configuration 4(1)and configuration 6(1)are all positive, and the bonding strength is strong.The main chemical bond hybridization modes are obtained by density of states diagram analysis: in the triplet configurations, there are d-d and p-p hybridization in Ni-Co bond and Co-Co bond,p-d hybridization in Ni-S bond and Co-S bond, and p-p hybridization in S-S bond; in the singlet configurations, there is d-d hybridization in Ni-Co bond, Ni-S bond, Co-S bond, Co-Co bond and S-S bond, and p-p hybridization in Ni-Co bond. |
| format | Article |
| id | doaj-art-02d9122a53d8432b99c1bdb697e2d829 |
| institution | DOAJ |
| issn | 1007-2683 |
| language | zho |
| publishDate | 2023-02-01 |
| publisher | Harbin University of Science and Technology Publications |
| record_format | Article |
| series | Journal of Harbin University of Science and Technology |
| spelling | doaj-art-02d9122a53d8432b99c1bdb697e2d8292025-08-20T02:48:30ZzhoHarbin University of Science and Technology PublicationsJournal of Harbin University of Science and Technology1007-26832023-02-01280112913610.15938/j.jhust.2023.01.016Polarity and Bonding Properties of Cluster NiCo2S4ZENG Xinyu0FANG Zhigang1JING Runtian2WANG Qian3MAO Zhilong4ZHU Yiwen5School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,ChinaSchool of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,ChinaSchool of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,ChinaSchool of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,ChinaSchool of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,ChinaSchool of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China Based on density functional theory (DFT),the clusterNiCo2S4was optimized at B3LYP/Lan12dz level in order to determin eleven optimized configurations and analyze their polarity and bonding properties.The results showed that the polarity of configuration 1(3) is the largest and the polarity of configuration 4(3)is the smallest.In the bond length analysis, Ni-Co and Co-Co bonds have antagonistic effect, and Ni-S, Co-S and S-S bonds have synergistic effect. The bonding effect of the same metal atom is the best, and the same nonmetallic atom is the worst.In the bond level analysis, the bond levels of configuration 4(1)and configuration 6(1)are all positive, and the bonding strength is strong.The main chemical bond hybridization modes are obtained by density of states diagram analysis: in the triplet configurations, there are d-d and p-p hybridization in Ni-Co bond and Co-Co bond,p-d hybridization in Ni-S bond and Co-S bond, and p-p hybridization in S-S bond; in the singlet configurations, there is d-d hybridization in Ni-Co bond, Ni-S bond, Co-S bond, Co-Co bond and S-S bond, and p-p hybridization in Ni-Co bond.https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2186cluster nico2s4polaritybonding propertiesdensity functional theorystate density map |
| spellingShingle | ZENG Xinyu FANG Zhigang JING Runtian WANG Qian MAO Zhilong ZHU Yiwen Polarity and Bonding Properties of Cluster NiCo2S4 Journal of Harbin University of Science and Technology cluster nico2s4 polarity bonding properties density functional theory state density map |
| title | Polarity and Bonding Properties of Cluster NiCo2S4 |
| title_full | Polarity and Bonding Properties of Cluster NiCo2S4 |
| title_fullStr | Polarity and Bonding Properties of Cluster NiCo2S4 |
| title_full_unstemmed | Polarity and Bonding Properties of Cluster NiCo2S4 |
| title_short | Polarity and Bonding Properties of Cluster NiCo2S4 |
| title_sort | polarity and bonding properties of cluster nico2s4 |
| topic | cluster nico2s4 polarity bonding properties density functional theory state density map |
| url | https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2186 |
| work_keys_str_mv | AT zengxinyu polarityandbondingpropertiesofclusternico2s4 AT fangzhigang polarityandbondingpropertiesofclusternico2s4 AT jingruntian polarityandbondingpropertiesofclusternico2s4 AT wangqian polarityandbondingpropertiesofclusternico2s4 AT maozhilong polarityandbondingpropertiesofclusternico2s4 AT zhuyiwen polarityandbondingpropertiesofclusternico2s4 |