Electronic structure of clusters (LiBC)_n: n=1, 2, 4

Details Electronic structure of clusters (LiBC)_n: n=1, 2, 4 Electronic structure of clusters (LiBC)_n: n=1, 2, 4

2005-03-11

arxiv.org/abs/physics/0503092v1

Phys. Lett. A 338 (2005) 303

Physics

Atomic and Molecular Clusters

Phys. Lett. A, accepted

Scientific paper

10.1016/j.physleta.2005.02.035

A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. 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 sigma-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.

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