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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Study on the Structures and Energies of the Ti↓(2)C↓(3) Cluster
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Density Functional Study on the Structures and Energies of the Ti↓(2)C↓(3) Cluster

机译：Ti↓（2）C↓（3）团簇的结构和能量的密度泛函研究

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摘要

The structures and energies of the binary dititanium tricarbide Ti↓(2)C↓(3) in the lowest singlet, triplet, and quintet states have been investigated by density functional theory using the hybrid B3LYP functionals. Geometries and frequencies for a number of isomeric structures are presented at the B3LYP level. A pentagonal structure with a C↓(2) unit at the base and a carbon at the apex, Xs, is found to be the global Ti↓(2)C↓(3) minimum. Cyclic structures V-VIII derived from the 2-fold addition of titanium to the most stable "fan" and "kite" isomers of TiC3 are characterized as higher energy local minima. Linear structures I-IV with all probable relative positioning of the two titanium atoms have been identified as higher order saddle points with respect to the degenerate bending vibration, except for the cumulene-like valence structure I. Cyclic structures are energetically favored over the linear structures. A comparison with the penta-atomic group IVA silicon-carbon clusters is given, where appropriate.
机译：使用混合B3LYP泛函，通过密度泛函理论研究了最低单重态，三重态和五重态下二元三碳化钛Ti↓（2）C↓（3）的结构和能量。在B3LYP级别上提供了许多异构结构的几何形状和频率。发现在底部具有C↓（2）单元且在顶点Xs处有碳的五边形结构是整体Ti↓（2）C↓（3）的最小值。将钛2倍添加到最稳定的TiC3“扇形”和“风筝”异构体中而得到的环状结构V-VIII具有较高的能量局部最小值。相对于简并的弯曲振动，具有两个钛原子的所有可能相对位置的线性结构I-IV已被识别为高阶鞍点，除了像异丙苯的价态结构I之外。在能量方面，环状结构比线性结构更受青睐。在适当的情况下，与五原子族IVA硅碳簇进行了比较。

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