Ab initio prediction of amorphous B84

Bo Shang, Lan Feng Yuan, Xiao C Zeng, Jinlong Yang

Research output: Contribution to journalArticle

20 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)2245-2249
Number of pages5
JournalJournal of Physical Chemistry A
Volume114
Issue number6
DOIs
StatePublished - Feb 18 2010

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Boron
Isomers
predictions
boron
isomers
symmetry
Carbon clusters
Fullerenes
Angular distribution
radial distribution
fullerenes
Distribution functions
infrared spectra
angular distribution
distribution functions
analogs
Infrared radiation
Atoms
carbon
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Ab initio prediction of amorphous B84. / Shang, Bo; Yuan, Lan Feng; Zeng, Xiao C; Yang, Jinlong.

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

Research output: Contribution to journalArticle

Shang, Bo ; Yuan, Lan Feng ; Zeng, Xiao C ; Yang, Jinlong. / Ab initio prediction of amorphous B84. In: Journal of Physical Chemistry A. 2010 ; Vol. 114, No. 6. pp. 2245-2249.
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