...
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters
【24h】

Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters

机译:铝纳米团簇的静态和动态极化率的计算洞察力

获取原文
获取原文并翻译 | 示例
           

摘要

The static and dynamic polarizabilities for the lowest-energy structures of pure aluminum clusters up to 31 atoms have been investigated systematically within the framework of density functional theory. The size evolution of several electronic properties such as ionization potential, electron affinity, the energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital, and chemical hardness have also been discussed for aluminum clusters. Our primary focus in this article, however, has been upon the study of polarizability of aluminum clusters, although we also looked at the role of other electronic properties. From the energetics point of view, the relative stability of aluminum clusters at different sizes is studied in terms of the calculated second-order difference in the total energy of cluster and fragmentation energy, exhibiting that the magic numbers of stabilities are n = 7, 13, and 20. Moreover, the minimum polarizability principle is used to characterize the stability of aluminum clusters. The results show that polarizabilities and electronic properties can reflect obviously the stability of clusters. Electronically, the size dependence of ionization potential and electron affinity of clusters is determined. On the basis of the Wood and Perdew model these quantities converge asymptotically to the value of the bulk aluminum work function.
机译:在密度泛函理论的框架内,系统地研究了最多31个原子的纯铝簇的最低能级结构的静态和动态极化率。对于铝团簇,还讨论了几种电子性质的大小演变,例如电离势,电子亲和力,最高占据分子轨道与最低未占据分子轨道之间的能隙以及化学硬度。但是,尽管我们也研究了其他电子特性的作用,但本文的主要重点是研究铝团簇的可极化性。从能量学的角度,根据计算出的团簇总能量和碎裂能量的二阶差,研究了不同尺寸的铝团簇的相对稳定性,表明稳定性的幻数为n = 7,13 ,以及20。此外,最小极化率原理用于表征铝簇的稳定性。结果表明,极化率和电子性质可以明显反映团簇的稳定性。在电子上,确定电离势的大小依赖性和簇的电子亲和力。根据Wood和Perdew模型,这些数量渐近地收敛到铝功函数的值。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号