使用可视化图形用户界面程序GaussView给出了Cu6团簇所有可能存在的结构,用量化计算软件Gaussian03的B3LYP杂化密度泛函和SDD基组对所给结构进行优化,最终得到了8种Cu6团簇的异构体. 对所得异构体的结合能和结构进行了分析,发现结合能和实验值以及理论值符合得很好,在结构方面其最稳定的是平面三角形结构. 在8种异构中有正五边形等3种结构是首次模拟得到的,所得结果为以后的理论和实验工作提供了参考.
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