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Title: Properties of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters

Abstract

The structures of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters with up to 44 atoms have been determined theoretically using an unbiased structure-optimization method in combination with a parametrized, density-functional description of the total energy for a given structure. By analyzing the total energy in detail, particularly stable clusters are identified. Moreover, general trends in the structures are identified with the help of specifically constructed descriptors.

Authors:
; ;  [1]
  1. Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken (Germany)
Publication Date:
OSTI Identifier:
22390889
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC CLUSTERS; ATOMS; DENSITY FUNCTIONAL METHOD; GERMANIUM; OPTIMIZATION; SILICON

Citation Formats

Dong, Yi, Rehman, Habib ur, and Springborg, Michael. Properties of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters. United States: N. p., 2015. Web. doi:10.1063/1.4906656.
Dong, Yi, Rehman, Habib ur, & Springborg, Michael. Properties of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters. United States. doi:10.1063/1.4906656.
Dong, Yi, Rehman, Habib ur, and Springborg, Michael. Thu . "Properties of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters". United States. doi:10.1063/1.4906656.
@article{osti_22390889,
title = {Properties of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters},
author = {Dong, Yi and Rehman, Habib ur and Springborg, Michael},
abstractNote = {The structures of Si{sub n}, Ge{sub n}, and Si{sub n}Ge{sub n} clusters with up to 44 atoms have been determined theoretically using an unbiased structure-optimization method in combination with a parametrized, density-functional description of the total energy for a given structure. By analyzing the total energy in detail, particularly stable clusters are identified. Moreover, general trends in the structures are identified with the help of specifically constructed descriptors.},
doi = {10.1063/1.4906656},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1642,
place = {United States},
year = {Thu Jan 22 00:00:00 EST 2015},
month = {Thu Jan 22 00:00:00 EST 2015}
}