Structures and Stabilities of Small Silicon Cluster: High-Level Ab initio Calculations of Si₆

Authors: Gao, Yi; Killblane, Chad; Zeng, X.C.

Source: Computing Letters, Volume 1, Number 4, 2005 , pp. 343-347(5)

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Abstract:

The lowest-energy structure of Si₆ has been controversial. In this paper, we studied relative stability of this cluster by using the B3LYP, PBE1PBE, MP2, MP4, CCSD, CCSD(T), and QCISD(T) calculations with large basis sets (cc-pVTZ and cc-pVQZ). Our results indicate that the octahedral structure (D_4h) is the lowest-energy structure among three isomer candidates studied previously. Our results are also supported by a previous experimental measurement.

Keywords: SI6; SILICON CLUSTER; CCSD(T); QCISD; T1 VALUE

Document Type: Research article

DOI: http://dx.doi.org/10.1163/157404005776611349

Publication date: 2005-12-01