skip to main content

Title: Lowest-energy cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24

Fullerene-like cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO){sub n} (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.
Authors:
;  [1] ;  [2] ;  [3]
  1. School of Mathematical Sciences, Dalian University of Technology, Dalian 116024, China and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024 (China)
  2. College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China and Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024 (China)
  3. School of Mathematical Sciences, Dalian University of Technology, Dalian 116024 (China)
Publication Date:
OSTI Identifier:
22390942
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; ALGORITHMS; CONFIGURATION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FULLERENES; MOLECULAR CLUSTERS; ZINC OXIDES