Title Electronic structure of clusters $(LiBC)_{2}$: n=1, 2 and 4 Author Lombardo, G.M. Grassi, A. Forte, G. Angilella, G.G.N. Pucci, R. March, N.H. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2005 Amsterdam , 2005 Subject Physics Source (journal) Physics letters: A. - Amsterdam, 1967, currens Volume/pages 338(2005) :3-5 , p. 303-308 ISSN 0375-9601 ISI 000228598000020 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract A crystalline form of LiBC is known which has been predicted to be superconducting, with a T-c 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 a-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. (c) 2005 Elsevier B.V. All rights reserved. E-info https://repository.uantwerpen.be/docman/iruaauth/a12cc2/3795800.pdf http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000228598000020&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000228598000020&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000228598000020&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle