STABILITY, BONDING, AND GEOMETRIC STRUCTURE OF TI8C12, TI8N12, V8C12, AND ZR8C12
STABILITY, BONDING, AND GEOMETRIC STRUCTURE OF TI8C12, TI8N12, V8C12, AND ZR8C12
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DOI：
10.1103/physrevlett.71.1732
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发表时间：
1993-09-13
影响因子：
8.6
通讯作者：
FITZGERALD, G
中科院分区：
文献类型：
--
作者：
CHEN, H;FEYEREISEN, M;FITZGERALD, G
我们调查的稳定性，键合，和几何结构的最近发现的density-functional计算。研究发现，以前提出的T（h）十二面体结构是动态不稳定的。相反，我们发现了一个新的，稳定的，更强的束缚结构，具有D2 d对称性。我们发现C-C之间的强相互作用和强的Ti-C共价键。D2 d结构的稳定性已通过计算振动频率得到验证。预测了Zr 8 C12团簇的红外光谱。
We investigate the stability, bonding, and geometric structure of recently discovered metallocarbohedrenes by the use of density-functional calculations. It is found that the previously proposed T(h) dodecahedron structure is dynamically unstable. Instead, a new, stable, and more strongly bound structure with D2d symmetry is found. We find strong interactions between C-C and strong Ti-C covalent bonding. The stability of the D2d structure has been verified by calculating vibrational frequencies. The infrared spectrum of the Zr8C12 cluster is predicted.