Theoretical investigation of stable structures of Ge6 clusters with various negative charges

Hideki Kikuchi; Masae Takahashi; Yoshiyuki Kawazoe

doi:10.2320/matertrans.47.2624

Theoretical investigation of stable structures of Ge₆ clusters with various negative charges

Hideki Kikuchi, Masae Takahashi, Yoshiyuki Kawazoe

SCI - Physics

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

3 Citations (Scopus)

Abstract

Nine isomers of Ge₆, Ge₆^2-, Ge ₆^4-, and Ge₆^6- 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 Ge₆, three Ge₆^2-, five Ge₆^4-, and two Ge ₆^6-. We discovered that the predicted stable shapes of Ge₆^2-, Ge₆^4-, 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)	2624-2628
Number of pages	5
Journal	Materials Transactions
Volume	47
Issue number	11
DOIs	https://doi.org/10.2320/matertrans.47.2624
Publication status	Published - 2006 Nov

Keywords

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

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.2320/matertrans.47.2624

Cite this

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title = "Theoretical investigation of stable structures of Ge6 clusters with various negative charges",

abstract = "Nine isomers of Ge6, Ge62-, Ge 64-, and Ge66- 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 Ge6, three Ge62-, five Ge64-, and two Ge 66-. We discovered that the predicted stable shapes of Ge62-, Ge64-, and Ge 66- 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.",

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

year = "2006",

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journal = "Materials Transactions",

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T1 - Theoretical investigation of stable structures of Ge6 clusters with various negative charges

AU - Kikuchi, Hideki

AU - Takahashi, Masae

AU - Kawazoe, Yoshiyuki

PY - 2006/11

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N2 - Nine isomers of Ge6, Ge62-, Ge 64-, and Ge66- 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 Ge6, three Ge62-, five Ge64-, and two Ge 66-. We discovered that the predicted stable shapes of Ge62-, Ge64-, and Ge 66- 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 Ge6, Ge62-, Ge 64-, and Ge66- 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 Ge6, three Ge62-, five Ge64-, and two Ge 66-. We discovered that the predicted stable shapes of Ge62-, Ge64-, and Ge 66- 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

KW - Germanium anion cluster

KW - Wade rule

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