KCS Publications

HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 9
BKCSDE 31(9)
September 20, 2010

Title	Structural Arrangements and Bonding Analysis of MgB₂C₂
Author	Dae Bok Kang
Keywords	Coloring problem, Electronic structure, Extended Huckel calculations, Ternary metal borocarbides
Abstract	The orthorhombic MgB₂C₂ structure contains well-separated parallel graphite-like B₂C₂^2- layers which extend infinitely in two dimensions. Three possible ways to distribute B and C atoms in the hexagonal sublattice sites are adopted. Band structures for the hypothetical distribution patterns are examined to assess the electronic stability of these phases and to account for the observed arrangement by means of extended Huckel tight-binding calculations. The preferred choice is the layer with B and C alternating strictly so that B is nearest neighbor to C and vice versa. A rationale for this is given. Due to the alternation of B and C within the honeycomb layers, MgB₂C₂ is a band insulator, which through partial substitution of Mg with Li, is predicted to turn metallic with holes in the σ bands at the Fermi level.
Page	2565 - 2570
Full Text	PDF

How to access to the WOL for The Bulletin of the Korean Chemical Society ?

The Bulletin of the Korean Chemical Society will be co-published with Wiley-VCH from 2015 towards. The online version of the Journal will thus be available on Wiley Online Library, Wiley(-VCH)'s global online platform.

KCS members can get a free online access to the Bulletin of the Korean Chemical Society in WOL.

Free Access to WOL