Article ID Journal Published Year Pages File Type
9868261 Physics Letters A 2005 6 Pages PDF
Abstract
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a dimensional crossover. Here, we take a quantum chemical approach, and investigate the structural and electronic properties of small clusters (LiBC)n (n=1-4). With increasing cluster size, we find that several properties of crystalline LiBC evolve naturally from the corresponding properties of the clusters. In particular, one may recognize the origin of the solid bilayered structure, typical of magnesium diboride, and the character of the electronic σ-band, arising from the overlap of the atomic orbitals in the in-plane BC rings. Two aspects especially emphasized are (a) the HOMO-LUMO gap as function of n and (b) the role of different spin multiplicity.
Related Topics
Physical Sciences and Engineering Physics and Astronomy Physics and Astronomy (General)
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