| 原子团簇离子TinP+m的几何结构与电子性质研究 |
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| 引用本文： | 谭凯,林梦海,吴玮,郑兰荪,张乾二.原子团簇离子TinP+m的几何结构与电子性质研究[J].高等学校化学学报,1999,20(4):598-602. |
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| 作者姓名： | 谭凯 林梦海 吴玮 郑兰荪 张乾二 |
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| 作者单位： | 厦门大学化学系、物理化学研究所和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,国家教育部博士点基金 |
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| 摘 要： | 用量子化学ｂｐｉｎｉｔｉｏ方法研究激光等离子体反应生成的ＴｉｎＰｍ＾＋簇离子，优化了其可能的几何构型，ＴｉＰ＾＋ｍ簇离子中，钛连接两个磷原子形成平面体系，ＴｉＰ＾＋４和ＴｉＰ＾＋６是较稳定构型。
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| 关 键 词： | 钛磷化物 团簇离子 等离子体反应 从头算 |
A Theoretical Study on Geometric Structures and Electronic Properties of Cluster Ions TinP+m |
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| TAN Kai,LIN Meng-Hai,WU Wei,ZHENG Lan-Sun,ZHANG Qian-Er.A Theoretical Study on Geometric Structures and Electronic Properties of Cluster Ions TinP+m[J].Chemical Research In Chinese Universities,1999,20(4):598-602. |
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| Authors: | TAN Kai LIN Meng-Hai WU Wei ZHENG Lan-Sun ZHANG Qian-Er |
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| Abstract: | The cluster ions Ti\-\{\%n\%\}P\++\-\{\%m\%\} generated by laser plasma reaction have been studied by using quantum chemistry \%ab initio\% method. The possible geometric structures were examined and optimized. For TiP\++\-\{\%m\%\}, titanium atom tends to combine with two phosphorus atoms to form planar systems, while TiP\++\-4 and TiP\++\-6 are more stable than another. There is one growing helix for Ti\-2P\++\-4\_Ti\-2P\++\-8, the number of phosphorus atoms between two titanium atoms grows from four to eight, and these phosphorus take the shapes of tetrahedron, pentagon, octahedron or cube, etc. It is found that Ti\-3P\++\-\{\%m\%\} and Ti\-4P\++\-\{\%m\%\} in many titanium phosphide are more stable. \= |
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| Keywords: | Titanium phosphorus compound Cluster ions Plasma reaction \%Ab initio\% |
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