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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (19): 1807-1812. 上一篇    下一篇

研究论文

TixNy团簇结构的密度泛函研究

朱纯，李春森，谭凯，林梦海*，张乾二   

  1. (厦门大学化学系 固体表面物理化学国家重点实验室 厦门 361005)
  • 投稿日期:2005-02-24 修回日期:2005-06-16 发布日期:2010-12-10
  • 通讯作者: 林梦海

Density Functional Theory Study of The Clusters: TixNy

ZHU Chun, LI Chun-Sen, TAN Kai, LIN Meng-Hai*, ZHANG Qian-Er   

  1. (Department of Chemistry, Xiamen University, State Key Laboratory for Physical Chemistry of Solid Sur-faces, Xiamen 361005)
  • Received:2005-02-24 Revised:2005-06-16 Published:2010-12-10
  • Contact: LIN Meng-Hai

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采用杂化密度泛函方法(B3LYP)和有效核势基组预测了TixNy (x≤3, y≤2)团簇的结构及稳定性, 并分析了可能存在构型的电子结构. 结果表明Ti2N中体系的自旋多重度由Ti原子决定. Ti3N中随着N的配位数增加, N的负电荷增加, 平均每个Ti向N提供约0.3个电子. 从Ti2N2可能稳定构型分析, 成键数目越多, 能量上越有利, 且Ti—N键的数目的增加, 将削弱N—N间的成键.

关键词: TixNy, 团簇, 量子化学计算

The cluster TixNy (x≤3, y≤2) has been calculated by density func-tional theory (B3LYP) with effective core potential basis set. The results show that the spin multiplicity of the system was de-termined by Ti atoms of Ti2N. The negative charge of N was increased with its number of coordinate in Ti3N, and every Ti atom afforded about 0.3 charge to the N atom. From the analysis of Ti2N2, the more the bonds are formed, the more stable the system is. The bond of N—N was weak-ened with increase of the number of the bonds of Ti—N.

Key words: TixNy, cluster, quantum chemical calculation