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A density functional study of CoC n ( n = 1–8) clusters: Structures and stabilities
Author(s) -
Redondo Pilar,
Barrientos Carmen,
Largo Antonio
Publication year - 2008
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/qua.21582
Subject(s) - dipole , chemistry , basis set , cluster size , cluster (spacecraft) , series (stratigraphy) , density functional theory , binding energy , alternation (linguistics) , atomic physics , coupled cluster , molecular physics , electronic structure , computational chemistry , crystallography , physics , molecule , paleontology , linguistics , philosophy , organic chemistry , computer science , biology , programming language
A theoretical study of the different linear, fan and cyclic CoC n ( n = 1–8) clusters has been carried out. Predictions for their electronic energies, rotational constants, dipole moments, and harmonic vibrational frequencies have been made using the B3LYP method with the 6‐311+G(d) basis set. Doublet and quartet lowest‐lying states have been found for neutral CoC n clusters. The stability of linear, fan, and cyclic structures as a function of the size of the cluster has been discussed in terms of the incremental binding energies. Only fan structures show a clear even‐odd alternation in stability. The incremental binding energies exhibit small changes along the series in the case of linear isomers, whereas for cyclic ones decrease along the series. It is also found that for the small CoC n clusters in general, the linear‐type structures are more stable than the fan and cyclic ones. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008