团簇NiCo2S4极性及成键性质

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本站小编 Free考研考试/2024-10-07

作者:\n\t曾鑫渔，方志刚，井润田，王倩，毛智龙，朱依文\n

Authors:\n\tZENG Xinyu,FANG Zhigang,JING Runtian,WANG Qian,MAO Zhilong,ZHU Yiwen\n
摘要:\n\t依据密度泛函理论（DFT）在B3LYP/Lan12dz水平下对团簇NiCo₂S₄进行优化计算，确定11种优化构型，分析其极性和成键性质，结果表明：构型1⁽³⁾极性最大，构型4⁽³⁾极性最小。键长分析中,Ni-Co和Co-Co键存在拮抗作用，Ni-S、Co-S和S-S键存在协同作用，同种金属原子成键效果最佳，同种非金属原子最差。键级分析中，构型4⁽¹⁾和构型6⁽¹⁾的各键键级全为正值，成键强度强。态密度图分析得到主要存在的化学键杂化方式：三重态构型中，NI-Co键和Co-Co键存在d-d杂化、p-p杂化，NI-S键和Co-S键存在p-d杂化，S-S键存在p-p杂化；单重态构型中，NI-Co键、NI-S键、Co-S键、Co-Co键和S-S键存在d-d杂化，且NI-Co键和Co-Co键还存在p-p杂化。\n

Abstract:\n\tBased 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 nonmetallic 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.\n

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团簇NiCo2S4极性及成键性质

本站小编 Free考研考试/2024-10-07

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