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

Yi Gao; Chad Killblane; X. C. Zeng

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

Yi Gao, Chad Killblane, X. C. Zeng

Research output: Chapters, Conference Papers, Creative and Literary Works › RGC 12 - Chapter in an edited book (Author) › peer-review

3 Citations (Scopus)

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 (D_4h) is the lowest-energy structure among three isomer candidates studied previously. Our results are also supported by a previous experimental measurement.

Original language	English
Title of host publication	Structure and Properties of Clusters: From a few Atoms to Nanoparticles
Publisher	CRC Press
Pages	199-203
ISBN (Print)	9789047418603, 9789067644563
Publication status	Published - 1 Jan 2006
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

CCSD(T)
QCISD
si6
silicon cluster
T1 value

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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, 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.",

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Structures and stability of a small silicon cluster: High-level ab initio calculations of si₆. / Gao, Yi; Killblane, Chad; Zeng, X. C.
Structure and Properties of Clusters: From a few Atoms to Nanoparticles. CRC Press, 2006. p. 199-203.

Research output: Chapters, Conference Papers, Creative and Literary Works › RGC 12 - Chapter in an edited book (Author) › peer-review

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