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Electronic structure and bonding of beta-rhombohedral boron using cluster fragment approach

Prasad, Dasari LVK and Balakrishnarajan, Musiri M and Jemmis, Eluvathingal D (2005) Electronic structure and bonding of beta-rhombohedral boron using cluster fragment approach. In: Physical Review B: Condensed Matter and Materials Physics, 72 (19).

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Official URL: http://prb.aps.org/abstract/PRB/v72/i19/e195102

Abstract

Theoretical studies using density functional theory are carried out to understand the electronic structure and bonding and electronic properties of elemental beta-rhombohedral boron. The calculated band structure of ideal beta-rhombohedral boron (B-105) shows valence electron deficiency and depicts metallic behavior. This is in contrast to the experimental result that it is a semiconductor. To understand this ambiguity we discuss the electronic structure and bonding of this allotrope with cluster fragment approach using our recently proposed mno rule. This helps us to comprehend in greater detail the structure of B-105 and materials which are closely related to beta-rhombohedral boron. The molecular structures B12H12-2, B28H21+1, BeB27H21, LiB27H21-1, CB27H21+2, B57H36+3, Be3B54H36, and Li2CB54H36, and corresponding solids Li8Be3B102 and Li10CB102 are arrived at using these ideas and studied using first principles density functional theory calculations.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to The American Physical Society.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 09 Jun 2010 05:03
Last Modified: 19 Sep 2010 06:00
URI: http://eprints.iisc.ernet.in/id/eprint/27301

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