| TixNy团簇结构的密度泛函研究 |
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| 引用本文： | 朱纯,李春森,谭凯,林梦海,张乾二. TixNy团簇结构的密度泛函研究[J]. 化学学报, 2005, 63(19): 1807-1812 |
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| 作者姓名： | 朱纯 李春森 谭凯 林梦海 张乾二 |
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| 作者单位： | 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 |
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| 基金项目： | 国家自然科学基金（Nos.90206038,20373053）和福建省基金（No.2002F010）资助项目. |
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| 摘 要： | 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.
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| 关 键 词： | TixNy 团簇 量子化学计算 |
| 收稿时间： | 2005-02-24 |
| 修稿时间： | 2005-02-242005-04-26 |
Density Functional Theory Study of The Clusters: TixNy |
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| Zhu Chun;Li ChunSen;Tan Kai;Lin MengHai;Zhang QianEr. Density Functional Theory Study of The Clusters: TixNy[J]. Acta Chimica Sinica, 2005, 63(19): 1807-1812 |
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| Authors: | Zhu Chun Li ChunSen Tan Kai Lin MengHai Zhang QianEr |
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| Affiliation: | (Department of Chemistry, Xiamen University, State Key Laboratory for Physical Chemistry of Solid Sur-faces, Xiamen 361005) |
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| Abstract: | 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. |
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| Keywords: | TixNy cluster quantum chemical calculation |
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