Polarity and Bonding Properties of Cluster NiCo2S4

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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Bibliographic Details
Main Authors: ZENG Xinyu, FANG Zhigang, JING Runtian, WANG Qian, MAO Zhilong, ZHU Yiwen
Format: Article
Language:Chinese
Published: Harbin University of Science and Technology Publications 2023-02-01
Series:Journal of Harbin University of Science and Technology
Subjects:
cluster nico2s4
polarity
bonding properties
density functional theory
state density map
Online Access:https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2186
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