A Practical Criterion for Screening Stable Boron Nanostructures

Xu, Shao-Gang1,2; Zhao, Yu-Jun1; Yang, Xiao-Bao1,2; Xu, Hu2

2017-06

10.1021/acs.jpcc.7b03359

Journal of Physical Chemistry C   影响因子和分区

1932-7447

Due to the electron deficiency, boron clusters evolve strikingly with the increasing size as confirmed by experimentalists and theorists. However, it is still a challenge to propose a model potential to describe the stabilities of boron. On the basis of the 2c-2e and 3c-2e bond models, we have found the constraints for stable boron dusters, which can be used for determining the vacancy concentration and screening the candidates. Among numerous tubular structures and quasi-planar structures, we have verified that the stable clusters with lower formation energies bounded by the constraints, indicating the competition of tubular and planar structures. Notably, we have found a tubular cluster of B-76 which is more stable than the B-80 cage. We show that the vacancies, as well as the edge, are necessary for the 2c-2e bonds, which will stabilize the boron nanostructures. Therefore, the quasi-planar and tubular boron nanostructures could be as stable as the cages, which have no edge atoms. Our finding has shed light on understanding the complicated electron distributions of boron dusters and enhancing the efficiency of searching stable B nanostructures.

SCI ; EI

英语

通讯

Basic Research Program of Science, Technology and Innovation Commission of Shenzhen Municipality[JCYJ20160531190054083]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000402775200105

AMER CHEMICAL SOC

20172403772056

Nanostructures ; Vacancies

Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Nanotechnology:761 ; Solid State Physics:933 ; Crystalline Solids:933.1

Web of Science

1.South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China
2.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China

Xu, Shao-Gang,Zhao, Yu-Jun,Yang, Xiao-Bao,et al. A Practical Criterion for Screening Stable Boron Nanostructures[J]. Journal of Physical Chemistry C,2017,121(21):11950-11955.

Xu, Shao-Gang,Zhao, Yu-Jun,Yang, Xiao-Bao,&Xu, Hu.(2017).A Practical Criterion for Screening Stable Boron Nanostructures.Journal of Physical Chemistry C,121(21),11950-11955.

Xu, Shao-Gang,et al."A Practical Criterion for Screening Stable Boron Nanostructures".Journal of Physical Chemistry C 121.21(2017):11950-11955.