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

Journal Article · Thu Jan 22 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4906635· OSTI ID:22390942

Tang, Lingli; Sai, Linwei ^[1]; Zhao, Jijun ^[2]; Qiu, Ruifeng ^[3]

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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)

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.

• OSTI ID: 22390942
• Journal Information: AIP Conference Proceedings, Vol. 1642, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
CONFIGURATION
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
FULLERENES
MOLECULAR CLUSTERS
ZINC OXIDES