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DFT studies on TinC2n (n=1–6) clusters

✍ Scribed by Maofa Ge; Jikang Feng; Cheng Yang; Zhiru Li; Chiachung Sun

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
298 KB
Volume
71
Category
Article
ISSN
0020-7608

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✦ Synopsis

The geometric configurations and electronic structures of the Ti C n 2 n Ž . n s 1᎐6 clusters were studied by using the quantum chemical ab initio density Ž . Ž . functional theory DFT method. Our studies showed that these Ti C n s 1᎐6 could n 2 n grow gradually to form cyclic clusters through the subunits TiC bonding to each other 2 by C-C or Ti-C bond. The result could explain the existing experimental fact. The studies might also be helpful to the knowledge of the formation mechanism of the Met-Cars.

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