A density functional computational investigation on electronic properties of the stable irregular boron fullerenes with 20–56 atoms. Issue 6 (8th December 2015)

• Record Type: Journal Article
• Authors: Zhao, Run‐Ning; Chen, Rui; Gu, Fan; Yuan, Yan‐Hong; Han, Ju‐Guang
• Is Part Of: International journal of quantum chemistry. Volume 116:Issue 6(2016)
• Page Start: 421
• Page End: 427
• Publication Date: 2015-12-08
• Subjects: boron cages -- geometry and stability -- relative stability -- HOMO orbitals -- DFT; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25056
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract : The various irregular Bn ( n =20‐56) cages are optimized at the B3LYP/6‐311G level. The geometries and electronic properties are systemically discussed. New B24 and B28 geometries are revealed. The calculated results show that the number of polygonal vacancies is apparently increased as the size of irregular cages being increased and that the irregular cage configurations with uneven distribution of different sized holes enhances the stabilities of the fullerenelike cages. The magic numbers of stabilities are predicted to be B48 . HOMO and LUMO gaps are discussed. Furthermore, the delocalized π orbitals are mainly distributed around the polygonal vacancies of irregular cages and enhance the stabilities of the irregular boron cages. © 2015 Wiley Periodicals, Inc. Abstract : Boron clusters exhibit extremely rich structural features, the number of polygonal vacancies is apparently increased as the size of irregular cages being increased and that the irregular cage geometries with uneven distribution of different sized holes enhances the stabilities of the fullerenelike cages.