Structural, stability and electronic properties of BinPm clusters
首发时间:2017-11-17
Abstract:An in-depth investigation is performed on stability mechanisms and electronic properties of III-V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral BinPm (n+m ≤ 14) clusters. The geometrical evolution of all stable structures remain amorphous as the clusters size increases. Binding energies, energy gains and HOMO-LUMO gaps confirm that all four-atom structures of BinPm clusters have more stable optical properties. Orbitals composition of the stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.
keywords: Condensed matter physics BinPm clusters Stability Orbitals composition analysis
点击查看论文中文信息
对BinPm团簇结构、稳定性和电子性质的研究
摘要:文章对III-V族半导体气相团簇的稳定机理和电子性质进行了深入的研究。应用第一性原理CAM-B3LYP电子结构计算方法对电中性BinPm(n+m≤14)团簇进行相关性质的计算。随着团簇尺寸的增大,所有稳定结构的几何形态呈现无定型结构特征。通过结合能、能量增益和homo-lumo带隙的计算证实了四原子结构的BinPm团簇具有更稳定的电子性质。文章同时对其中最稳定的几种团簇进行了分子轨道成分分析。本文的计算将有助于对稀铋合金和化合物的研究。
基金:
引用
No.****
同行评议
共计0人参与
勘误表
对BinPm团簇结构、稳定性和电子性质的研究
评论
全部评论0/1000