Structures and stability of a small silicon cluster: High-level ab initio calculations of si6

Yi Gao, Chad Killblane, X. C. Zeng

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations

Abstract

The lowest-energy structure of Si6 has been controversial. In this paper, we studied relative stability of this cluster by using the B3LYP, PBElPBE, MP2, MP4, CCSD, CCSD(T), and QClSD(T) calculations with large basis sets (cc-pVTZ and cc-pVQZ). Our results indicate that the octahedral structure (D4h) is the lowest-energy structure among three isomer candidates studied previously. Our results are also supported by a previous experimental measurement.

Original languageEnglish (US)
Title of host publicationStructure and Properties of Clusters
Subtitle of host publicationFrom a few Atoms to Nanoparticles
PublisherCRC Press
Pages199-203
Number of pages5
ISBN (Electronic)9789047418603
ISBN (Print)9789067644563
Publication statusPublished - Jan 1 2006

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Keywords

  • CCSD(T)
  • QCISD
  • T value
  • si
  • silicon cluster

ASJC Scopus subject areas

  • Mathematics(all)

Cite this

Gao, Y., Killblane, C., & Zeng, X. C. (2006). Structures and stability of a small silicon cluster: High-level ab initio calculations of si6. In Structure and Properties of Clusters: From a few Atoms to Nanoparticles (pp. 199-203). CRC Press.