A density functional theory study of germanium Ge11 clusters

H. B. Luo; X. B. Li; Q. E. Zhang; M. D. Chen; Y. K. Cheng

doi:10.1016/j.theochem.2004.01.010

A density functional theory study of germanium Ge₁₁ clusters

H. B. Luo
, X. B. Li
, Q. E. Zhang
, M. D. Chen^*
, Y. K. Cheng

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

3 Citations (Scopus)

Abstract

The structures of 11 isomeric germanium Ge₁₁ clusters have been investigated using the B3LYP-DFT method. An undocumented and energetically most stable isomer is predicted. Clusters derived from bi-capped square antiprism structure have the lowest total energies in general. Results herein give a clearer picture of constructing stable and larger Ge_n clusters (n>11) for the potential application in the semiconductor industry.

Original language	English
Pages (from-to)	83-86
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	674
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2004.01.010
Publication status	Published - Apr 2004

User-Defined Keywords

B3LYP
Density functional theory
Ge
Germanium
Isomers

Access to Document

10.1016/j.theochem.2004.01.010

Cite this

@article{989f5e15158745eb88bc3aaa6bb2c775,

title = "A density functional theory study of germanium Ge11 clusters",

abstract = "The structures of 11 isomeric germanium Ge11 clusters have been investigated using the B3LYP-DFT method. An undocumented and energetically most stable isomer is predicted. Clusters derived from bi-capped square antiprism structure have the lowest total energies in general. Results herein give a clearer picture of constructing stable and larger Gen clusters (n>11) for the potential application in the semiconductor industry.",

keywords = "B3LYP, Density functional theory, Ge, Germanium, Isomers",

author = "Luo, \{H. B.\} and Li, \{X. B.\} and Zhang, \{Q. E.\} and Chen, \{M. D.\} and Cheng, \{Y. K.\}",

note = "Funding Information: MDC thanks the support from the National Key Lab Research Foundation of China (Grant 20023001). YKC would like to acknowledge the computational support from the Science Faculty at HKBU making this work possible.",

year = "2004",

month = apr,

doi = "10.1016/j.theochem.2004.01.010",

language = "English",

volume = "674",

pages = "83--86",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - A density functional theory study of germanium Ge11 clusters

AU - Luo, H. B.

AU - Li, X. B.

AU - Zhang, Q. E.

AU - Chen, M. D.

AU - Cheng, Y. K.

N1 - Funding Information: MDC thanks the support from the National Key Lab Research Foundation of China (Grant 20023001). YKC would like to acknowledge the computational support from the Science Faculty at HKBU making this work possible.

PY - 2004/4

Y1 - 2004/4

N2 - The structures of 11 isomeric germanium Ge11 clusters have been investigated using the B3LYP-DFT method. An undocumented and energetically most stable isomer is predicted. Clusters derived from bi-capped square antiprism structure have the lowest total energies in general. Results herein give a clearer picture of constructing stable and larger Gen clusters (n>11) for the potential application in the semiconductor industry.

AB - The structures of 11 isomeric germanium Ge11 clusters have been investigated using the B3LYP-DFT method. An undocumented and energetically most stable isomer is predicted. Clusters derived from bi-capped square antiprism structure have the lowest total energies in general. Results herein give a clearer picture of constructing stable and larger Gen clusters (n>11) for the potential application in the semiconductor industry.

KW - B3LYP

KW - Density functional theory

KW - Ge

KW - Germanium

KW - Isomers

UR - https://www.scopus.com/pages/publications/1942436706

U2 - 10.1016/j.theochem.2004.01.010

DO - 10.1016/j.theochem.2004.01.010

M3 - Journal article

AN - SCOPUS:1942436706

SN - 0166-1280

VL - 674

SP - 83

EP - 86

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

A density functional theory study of germanium Ge₁₁ clusters

Abstract

User-Defined Keywords

Access to Document

Other files and links

Fingerprint

Cite this