Ab initio prediction of amorphous B84

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

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23 Scopus citations

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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