Density Functional Study of the Structure and Properties of Cu9 and Cu9-

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• 作者：Patrizia Calaminici ; Andreas M. K&ouml ; ster ; Zeferino G&oacute ; mez-Sandoval
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：May 2007
• 年：2007
• 卷：3
• 期：3
• 页码：905 - 913
• 全文大小：243K
• 年卷期：v.3,no.3(May 2007)
• ISSN：1549-9626

文摘

This work presents a study of the structure of neutral and anionic copper clusternonamers with density functional theory calculations. The structure optimization and frequencyanalysis were performed at the local density approximation (LDA) level of theory with theexchange correlation functional by Vosko, Wilk, and Nusair (VWN). Improved calculations forthe structure stability were based on the generalized gradient approximation (GGA) where theexchange correlation functional of Perdew and Wang (PW) was used. For both neutral andanionic clusters, new isomers are found that are more stable than those already presented inthe literature. Adiabatic and vertical electron affinities are calculated and compared with theexperimental value reported for Cu₉. The calculated values are in good agreement with theavailable experimental data. An analysis of the most relevant molecular orbitals (MOs) of thelow-lying neutral and anionic copper cluster nonamers is reported, too.