Exohedral Silicon Fullerenes

Si60Pn60 and Si80Pn60 (Pn = P, As, Sb and Bi)

Yong Pei, Xiao C Zeng

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Based on density functional theory (DFT) calculations, we predict that the icosahedral structures of the silicon fullerenes Si60 and Si80 can be stabilized by 12 exohedral pentagons of group V-A unit Pn5 (Pn = P, As, Sb or Bi). The 12 pentagons can fully passivate the dangling bonds associated with 12 pentagonal Si5 rings on the silicon fullerene cages, thereby resulting in stable exohedral silicon fullerenes Si60Pn60 and Si80Pn60. Properties of the eight Si60Pn60 and Si80Pn60 clusters, including harmonic vibrational frequencies, electron affinity (EA), the HOMO-LUMO gap and NICS values, are computed. We find that all eight Si60Pn60 and Si80Pn60 fullerenes possess relatively large HOMO-LUMO gaps, high electron affinities, and that the Si60Pn60 fullerenes exhibit weak aromaticity. Among eight clusters examined, the exohedral fullerene Ih-Si60P60 possesses the largest cohesive energy per atom. Ab initio molecular dynamics (AIMD) simulation is performed to demonstrate thermal stability of the hollow cage structure of Si60P60 at the room temperature.

Original languageEnglish (US)
Pages (from-to)343-354
Number of pages12
JournalJournal of Cluster Science
Volume22
Issue number3
DOIs
StatePublished - Sep 1 2011

Fingerprint

Fullerenes
Silicon
fullerenes
silicon
Electron affinity
electron affinity
Electrons
Dangling bonds
Vibrational spectra
Molecular Dynamics Simulation
Density functional theory
Molecular dynamics
hollow
Thermodynamic stability
thermal stability
Hot Temperature
molecular dynamics
density functional theory
harmonics
Atoms

Keywords

  • Exohedral silicon fullerenes
  • Group V-A pentagon clusters
  • Icosahedral structures

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Exohedral Silicon Fullerenes : Si60Pn60 and Si80Pn60 (Pn = P, As, Sb and Bi). / Pei, Yong; Zeng, Xiao C.

In: Journal of Cluster Science, Vol. 22, No. 3, 01.09.2011, p. 343-354.

Research output: Contribution to journalArticle

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