The formation of new silicon cages: A semiempirical theoretical investigation

Ju Guang Han, Zhao Yu Ren, Liu Si Sheng, Yun Wu Zhang, Jorge A. Morales, Frank Hagelberg

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

A systematic theoretical study on the Sin (n = 26-36, 60) cages using semiempirical methods is herein presented. Equilibrium geometries, harmonic vibrational frequency analyses, enthalpies of formations, HOMO-LUMO energy gaps and other properties are calculated at the level of the AM1 theory. Present theoretical results show that all the Sin (n = 26-36, 60) cage isomers exhibiting maximum symmetry undergo slight distortions into more stable structures of lower symmetry. No simple function for the clusters stability with respect to the number of Si atoms can be discerned in the whole Sin (n = 26-36, 60) series. However, the stability in the Sin (n = 33-36) series decreases as the number of Si atoms drops whereas the Sin (n = 26-32) series shows the same trend with the exception of n = 28 and 31. Several instances of four-fold coordinated, distorted sp3 hybridized Si atoms carrying large net charges have been detected. Calculated HOMO-LUMO energy gaps of these Sin cages lie in the range of 3.9-4.6 eV, being larger than those of both smaller Sin clusters and bulk Si. Comparison with available theoretical and experimental data give firm support to the present application of semiempirical methods to large Sin clusters.

Original languageEnglish
Pages (from-to)47-58
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume625
Issue number1-3
DOIs
StatePublished - May 5 2003

Keywords

  • Geometry structure
  • HOMO-LUMO gap
  • Silicon fullerene cages
  • Stability

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