Structures and stabilities of charged cobalt-doped carbon clusters

被引:14
作者
Redondo, Pilar [1 ]
Barrientos, Carmen [1 ]
Largo, Antonio [1 ]
机构
[1] Univ Valladolid, Fac Ciencias, Dept Quim Fis & Quim Inorgan, E-47005 Valladolid, Spain
关键词
density functional; systematic trend; cobalt-doped carbon cluster; ionization potential; electron affinity;
D O I
10.1016/j.ijms.2008.02.003
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
The structure and properties of the different linear, fan and cyclic isomers of CoCn+ and COCn- (n = 1-8) clusters have been calculated using the B3LYP method with the 6-311+G(d) basis set. The stability of clusters as a function of the size has been discussed in terms of the incremental binding energies. Linear, fan and cyclic structures of CoCn+ clusters show a clear even-odd alternation in stability, n-odd members being more stable than the corresponding n-even ones. An opposite parity effect is found for linear and fan CoCn+ clusters, whereas the relative stability of cyclic isomers decrease with n. Linear structures are the most stable CoCn+ and COCn- clusters, with the only exception Of COCn+/- and COC7- where the fan and cyclic. arrangements are slightly lower in energy. The computed ionization potentials for the three structures show a clear even-odd alternation, with higher values for n-even clusters than for n-odd ones. Electron affinities for CoCn clusters increase along the series. (c) 2008 Elsevier B.V. All rights reserved.
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页码:187 / 198
页数:12
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