Theoretical investigation of stable structures of Ge 6 clusters with various negative charges

Hideki Kikuchi; Masae Takahashi; Yoshiyuki Kawazoe

doi:10.2320/jinstmet.71.534

Theoretical investigation of stable structures of Ge ₆ clusters with various negative charges

Hideki Kikuchi, Masae Takahashi, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

Abstract

Nine isomers of Ge ₆, Ge ₆ ^2-, Ge ₆ ^4-, and Ge ₆ ^-6 have been searched for by the MP2/6-31 + G(d), B3LYP/6-311 + G(d), and B3LYP/LANL2DZ electronic structure calculations. Totally 16 isomers are found: six Ge ₆, three Ge ₆ ^2-, five Ge ₆ ^4-, and two G ₆ ^6-. We discovered that the predicted stable shapes of Ge ₆ ^2-, Ge ₆ ^4-, and Ge ₆ ^6- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with the Wade rule. It is concluded that the electron counting rule governs the structural preference in Ge anion clusters as well as in Si anion clusters.

Original language	English
Pages (from-to)	534-538
Number of pages	5
Journal	Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Volume	71
Issue number	6
DOIs	https://doi.org/10.2320/jinstmet.71.534
Publication status	Published - 2007 Jun

Keywords

Ab initio molecular orbital calculations
Density functional theory calculations
Germanium anion cluster
Wade rule

ASJC Scopus subject areas

Condensed Matter Physics
Mechanics of Materials
Metals and Alloys
Materials Chemistry

Access to Document

10.2320/jinstmet.71.534

Cite this

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title = "Theoretical investigation of stable structures of Ge 6 clusters with various negative charges",

abstract = "Nine isomers of Ge 6, Ge 6 2-, Ge 6 4-, and Ge 6 -6 have been searched for by the MP2/6-31 + G(d), B3LYP/6-311 + G(d), and B3LYP/LANL2DZ electronic structure calculations. Totally 16 isomers are found: six Ge 6, three Ge 6 2-, five Ge 6 4-, and two G 6 6-. We discovered that the predicted stable shapes of Ge 6 2-, Ge 6 4-, and Ge 6 6- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with the Wade rule. It is concluded that the electron counting rule governs the structural preference in Ge anion clusters as well as in Si anion clusters.",

keywords = "Ab initio molecular orbital calculations, Density functional theory calculations, Germanium anion cluster, Wade rule",

author = "Hideki Kikuchi and Masae Takahashi and Yoshiyuki Kawazoe",

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T1 - Theoretical investigation of stable structures of Ge 6 clusters with various negative charges

AU - Kikuchi, Hideki

AU - Takahashi, Masae

AU - Kawazoe, Yoshiyuki

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N2 - Nine isomers of Ge 6, Ge 6 2-, Ge 6 4-, and Ge 6 -6 have been searched for by the MP2/6-31 + G(d), B3LYP/6-311 + G(d), and B3LYP/LANL2DZ electronic structure calculations. Totally 16 isomers are found: six Ge 6, three Ge 6 2-, five Ge 6 4-, and two G 6 6-. We discovered that the predicted stable shapes of Ge 6 2-, Ge 6 4-, and Ge 6 6- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with the Wade rule. It is concluded that the electron counting rule governs the structural preference in Ge anion clusters as well as in Si anion clusters.

AB - Nine isomers of Ge 6, Ge 6 2-, Ge 6 4-, and Ge 6 -6 have been searched for by the MP2/6-31 + G(d), B3LYP/6-311 + G(d), and B3LYP/LANL2DZ electronic structure calculations. Totally 16 isomers are found: six Ge 6, three Ge 6 2-, five Ge 6 4-, and two G 6 6-. We discovered that the predicted stable shapes of Ge 6 2-, Ge 6 4-, and Ge 6 6- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with the Wade rule. It is concluded that the electron counting rule governs the structural preference in Ge anion clusters as well as in Si anion clusters.

KW - Ab initio molecular orbital calculations

KW - Density functional theory calculations

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KW - Wade rule

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