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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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | Chinese |
| Published: |
Harbin University of Science and Technology Publications
2023-02-01
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| Series: | Journal of Harbin University of Science and Technology |
| Subjects: | |
| Online Access: | https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2186 |
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