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APS » Journals » Phys. Rev. B » Volume 76 » Issue 23
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Phys. Rev. B 76, 233406 (2007) [4 pages]

Stability analysis of a bulk material built from silicon cage clusters: A first-principles approach

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C. L. Reis1, J. L. Martins2, and J. M. Pacheco1
1Centro de Física Teórica e Computacional and Departamento de Física da Faculdade de Ciências, Complexo Interdisciplinar da Universidade de Lisboa, Avenida Professor Gama Pinto 2, P-1649-003 Lisboa, Portugal
2Departamento de Física, Instituto Superior Técnico, Avenida Rovisco Pais, 1049-001 Lisboa, Portugal and INESC-MN, Rua Alves Redol 9, 1000-029 Lisboa, Portugal

Received 29 June 2007; revised 31 October 2007; published 11 December 2007

We predict a stable bulk material whose constituent units are the exceptionally stable Ti@Si16 clusters. We use first-principles density functional theory. Our results provide compelling evidence of a stable, wide-band-gap material crystallizing in a hexagonal close packed structure in which cages bind weakly, similar to fullerite. We further characterize the structural and electronic properties of this material.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.76.233406
DOI:
10.1103/PhysRevB.76.233406
PACS:
71.20.Tx, 81.05.Tp, 36.40.−c, 61.46.−w
 
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