Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 7, Issue 1, Pages 254-263Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2010.1356
Keywords
Semiconductor Clusters; Density Functional Theory; Optical Gap; Static Electric Polarizability; Quantum Confinement Violation
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Funding
- Army MDA [HQ006-07-C-0016]
- National Science Foundation
- CREST program [063037]
- General Dynamics Information Technology [USAF-5408-04-SC-0011]
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Electronic and geometrical structures of neutral (GaAs)(n) clusters are computed using density functional theory with generalized gradient approximation and relativistic effective core potentials for n = 17-40, 48, and 54. To assess the accuracy of this approach, all-electron calculations are performed for smaller (GaAs)(n) clusters with n = 2-12 as well as for several isomers of (GaAs)(20). We examined the energetic preference of tubular vs non-tubular cages with increasing n and found that tubular cages are generally lower in total energy than the other cage isomers. Along with the cage structures, we probed structures cut off from a zinc-blend lattice, tailoring the surface atoms in such a way as to have no dangling bonds. The lowest energy state of (GaAs)(36) is found to have a bulk-like structure with 12 tetrahedrally coordinated inner atoms. We found that the HOMO-LUMO gap converges to the bulk GaAs value as n increases. Static electric dipole polarizability per atom of the cage structures does increase as n increases and exceeds substantially the GaAs bulk value
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