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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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Adsorption energies of Al, Ga, In, Tl on Si(111)-7x7

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Title
Adsorption energies of Al, Ga, In, Tl on Si(111)-7x7
Other Titles
Adsorption energies of Al, Ga, In, Tl on Si(111)-7x7
Author
Lee, GeunsikKim, Jai Sam
Issue Date
2007-07
Publisher
ELSEVIER SCIENCE BV
Citation
COMPUTER PHYSICS COMMUNICATIONS, v.177, no.1-2, pp.44 - 44
Abstract
The energy of adsorption of group III elements like Al, Ga, In, Tl on Si (111) is calculated based on density-functional theory (DFT). VASP code in conjunction with ultrasoft potentials within the generalized-gradient approximations (GGA) are used for the calculation. The cutoff energy of 150 eV and one special k point are used, which gives an energy error of a few meV per adatom. The lowest-energy site is top-site for Al, Ga and bridge-site for In, Tl. The highest-energy site is hollow-site for Al, Ga, In and top-site for Tl. The dangling bond saturation and coordination number are the two factors that govern the adatom stability. Coordination number is more important for Al but with increasing metal atom's radius factor, dangling bond saturation becomes more essential than coordination number.
URI
https://scholarworks.unist.ac.kr/handle/201301/13291
URL
http://www.sciencedirect.com/science/article/pii/S0010465507001282
DOI
10.1016/j.cpc.2007.02.060
ISSN
0010-4655
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CHM_Journal Papers
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