Ab initio prediction of amorphous B84

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)2245-2249
Journal / PublicationJournal of Physical Chemistry A
Volume114
Issue number6
Publication statusPublished - 18 Feb 2010
Externally publishedYes

Abstract

To explore the possible existence of boron clusters without carbon analogs, we study B84 cluster as a prototypical system by ab initio calculations. Structures of several, isomer forms of B84 are optimized. Among these isomers, a group of amorphous (disordered) structures are found to be the most stable. Different from, the high-symmetry isomers, the amorphous B84 clusters are more stable than the fullerene B 80 in terms of cohesive energy per atom. These amorphous structures can be distinguished from other high-symmetry structures experimentally via, for example, infrared spectra. The radial and angular distribution functions of amorphous B84 structures are more diffuse than those of high-symmetry structures. On the basis of these findings, we propose that amorphous structures may be generic for boron and dominate boron clusters in a range of cluster scale. © 2010 American Chemical Society.

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Citation Format(s)

Ab initio prediction of amorphous B84. / Shang, Bo; Yuan, Lan-Feng; Zeng, Xiao Cheng et al.

In: Journal of Physical Chemistry A, Vol. 114, No. 6, 18.02.2010, p. 2245-2249.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review