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采用遗传算法结合密度泛函理论方法，研究了AuAgn(n=1-14)复合团簇的结构和性质。得到了AuAgn(n=1-14)团簇的结构。计算表明当团簇原子数在小于等于6时，团簇的最稳定结构能保持在平面结构，而当团簇原子越来越大时，最稳定结构将不能保持平面结构，而是有向中间密堆积的趋势。接下来对各个团簇的稳定性进行分析，包括团簇的结合能、二级能差、电子亲合能和电子解离能。稳定分析表明复合团簇的稳定总体呈下降趋势，且团簇原子为偶数比团簇原子数为奇数时稳定，特别是团簇原子数为4、6、8、10时更加稳定，说明该团簇存在明显的奇偶震荡性。
Abstract：The structures and properties of AuAgn(n=1-14) clusters are studied using genetic algorithm combined with density functional theory method, and the structures of AuAgn(n=1-14) clusters are obtained. Calculations reveal that the structures of AuAgn(n=1-14) clusters was obtained. When the number of cluster atoms is less than or equal to 6, the most stable structure of the cluster can be maintained in a planar structure. However, as the cluster atoms become larger, the most stable structure will not be able to maintain a planar structure, but will tend to be densely packed towards the middle. Next, we will analyze the stability of each cluster, including its binding energy, secondary energy difference, electron affinity, and electron dissociation energy. Stability analysis shows that the stability of composite clusters is generally decreasing, and the stability of even cluster atoms is higher than that of odd cluster atoms, especially when the number of cluster atoms is 4, 6, 8, and 10, which indicates that the cluster exhibits obvious odd even oscillation.
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基本信息:
中图分类号:O641.1
引用信息:
[1]田志美,何东杨,仇宇.AuAg_n(n=1-14)团簇结构与性质的理论研究[J].潍坊学院学报,2026,26(02):49-58.
基金信息:
阜阳师范大学2024年大学生创新训练计划项目(S202410371074)
2026-04-25
2026-04-25