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DFT studies on Ti n C 2 n ( n =1–6) clusters
Author(s) -
Ge Maofa,
Feng Jikang,
Yang Cheng,
Li Zhiru,
Sun Chiachung
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)71:4<313::aid-qua3>3.0.co;2-c
Subject(s) - quantum chemical , density functional theory , ab initio , computational chemistry , chemistry , chemical physics , crystallography , molecule , organic chemistry
The geometric configurations and electronic structures of the Ti n C 2 n ( n =1–6) clusters were studied by using the quantum chemical ab initio density functional theory (DFT) method. Our studies showed that these Ti n C 2 n ( n =1–6) could grow gradually to form cyclic clusters through the subunits TiC 2 bonding to each other by CC or TiC 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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 313–318, 1999