Title

Novel spherical boron clusters and structural transition from 2D quasi-planar structures to 3D double-rings

Authors

Saikat Mukhopadhyay, Michigan Technological University
Haying He, Michigan Technological University
Ravindra Pandey, Michigan Technological UniversityFollow
Yoke Khin Yap, Michigan Technological UniversityFollow
Ihsan Boustani, Bergische Universit¨at Wuppertal,

Document Type

Conference Paper/Presentation

Publication Date

2009

Abstract

Based on ab initio quantum-chemical and density functional methods we determined the geometry, electronic and structural properties of three cluster-families: boron spheres, double-rings and quasi-planars up to a cluster size of 122 atoms. The most stable structure is the B₁₀₀ sphere showing similar shape but more stability than the B₈₀ cage recently proposed by Yakobson et al [PRL 98, 166804 (2007)]. In addition we compared the stability of the three cluster families to each other, and reported the structural transition from 2D quasiplanar clusters to 3D double-rings. This transition occurs between the B₁₆ and B₁₉ clusters.

Publisher's Statement

Copyright 2009 IOP Publishing Ltd. Publisher’s version of record: https://doi.org/10.1088/1742-6596/176/1/012028

Publication Title

Journal of Physics: Conference Series

Recommended Citation

Mukhopadhyay, S., He, H., Pandey, R., Yap, Y. K., & Boustani, I. (2009). Novel spherical boron clusters and structural transition from 2D quasi-planar structures to 3D double-rings. Journal of Physics: Conference Series, 176, 012028. http://doi.org/10.1088/1742-6596/176/1/012028
Retrieved from: https://digitalcommons.mtu.edu/physics-fp/300

Version

Publisher's PDF