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Title: Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory

Abstract

Using a density-functional calculation within the generalized gradient approximation, we have investigated the structural and electronic properties of antimony clusters. The lowest-energy structures of neutral and anionic Sb{sub n} clusters up to n=10 were determined and compared with those of light-element group-V clusters (As{sub n},P{sub n}). The size dependence of binding energies, gaps between lowest-unoccupied and highest-occupied molecular orbitals, second-order difference of total energies, and adiabatic electron affinities (EAs) of Sb{sub n} clusters were discussed. Even-odd oscillation as well as magic-number behavior at Sb{sub 4} were observed. Qualitative agreement was found between theoretical and experimental EAs.

Authors:
 [1];  [2];  [3];  [4]; ;  [3]
  1. Department of Physics, East China University of Science and Technology, Shanghai 200237 (China)
  2. (China)
  3. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502 (China)
  4. (United States)
Publication Date:
OSTI Identifier:
20786527
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 72; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.72.053203; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; AFFINITY; ANTIMONY; APPROXIMATIONS; ATOMIC CLUSTERS; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; MOLECULAR STRUCTURE; OSCILLATIONS

Citation Formats

Zhou Xiaolan, National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502, Zhao Jijun, Institute for Shock Physics, Washington State University, Pullman, Washington 99164, Chen Xiaoshuang, and Lu Wei. Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory. United States: N. p., 2005. Web. doi:10.1103/PHYSREVA.72.0.
Zhou Xiaolan, National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502, Zhao Jijun, Institute for Shock Physics, Washington State University, Pullman, Washington 99164, Chen Xiaoshuang, & Lu Wei. Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory. United States. doi:10.1103/PHYSREVA.72.0.
Zhou Xiaolan, National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502, Zhao Jijun, Institute for Shock Physics, Washington State University, Pullman, Washington 99164, Chen Xiaoshuang, and Lu Wei. Tue . "Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory". United States. doi:10.1103/PHYSREVA.72.0.
@article{osti_20786527,
title = {Structural and electronic properties of Sb{sub n} (n=2-10) clusters using density-functional theory},
author = {Zhou Xiaolan and National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 224502 and Zhao Jijun and Institute for Shock Physics, Washington State University, Pullman, Washington 99164 and Chen Xiaoshuang and Lu Wei},
abstractNote = {Using a density-functional calculation within the generalized gradient approximation, we have investigated the structural and electronic properties of antimony clusters. The lowest-energy structures of neutral and anionic Sb{sub n} clusters up to n=10 were determined and compared with those of light-element group-V clusters (As{sub n},P{sub n}). The size dependence of binding energies, gaps between lowest-unoccupied and highest-occupied molecular orbitals, second-order difference of total energies, and adiabatic electron affinities (EAs) of Sb{sub n} clusters were discussed. Even-odd oscillation as well as magic-number behavior at Sb{sub 4} were observed. Qualitative agreement was found between theoretical and experimental EAs.},
doi = {10.1103/PHYSREVA.72.0},
journal = {Physical Review. A},
number = 5,
volume = 72,
place = {United States},
year = {Tue Nov 15 00:00:00 EST 2005},
month = {Tue Nov 15 00:00:00 EST 2005}
}