Structural, stability and electronic properties of BinPm clusters

Wanting Shen; Dan Liang; Liyuan Wu; Pengfei Lu

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Structural, stability and electronic properties of BinPm clusters

Wanting Shen,Dan Liang,Liyuan Wu,Pengfei Lu

State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Beijing 100876, China

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Funding: National Natural Science Foundation （No.61675032, 11604019）, National Basic Research Program of China (973 Program)（No.2014CB643900）

Opened online:17 November 2017

Accepted by: none

Citation: Wanting Shen,Dan Liang,Liyuan Wu.Structural, stability and electronic properties of BinPm clusters[OL]. [17 November 2017] http://en.paper.edu.cn/en_releasepaper/content/4741869

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

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