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      Finite temperature studies of Te adsorption on Si(0 0 1)

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      Author
      Sen, P.
      Çıracı, Salim
      Batra, I. P.
      Grein, C. H.
      Sivananthan, S.
      Date
      2002
      Source Title
      Surface Science
      Print ISSN
      0039-6028
      Publisher
      Elsevier
      Volume
      519
      Issue
      1-2
      Pages
      79 - 89
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      We perform first principles density functional calculations to investigate the adsorption of Te on the Si(0 0 1) surface from low coverage up to a monolayer coverage. At low coverage, a Te atom is adsorbed on top of the Si surface dimer bond. At higher coverages, Te atoms adsorption causes the Si-Si dimer bond to break, lifting the (2 × 1) reconstruction. We find no evidence of the Te-Te dimer bond formation as a possible source of the (2 × 1) reconstruction at a monolayer coverage. Finite temperature ab initio molecular dynamics calculations show that Te covered Si(0 0 1) surfaces do not have any definitive reconstruction. Vibrations of the bridged Te atoms in the strongly anharmonic potentials prevent the reconstruction structure from attaining any permanent, two-dimensional periodic geometry. This explains why experiments attempting to find a definite model for the reconstruction reached conflicting conclusions. © 2002 Elsevier Science B.V. All rights reserved.
      Keywords
      Adatoms
      Density functional calculations
      Growth
      Molecular dynamics
      Silicon
      Surface relaxation and reconstruction
      Chemical bonds
      Dimers
      Molecular dynamics
      Monolayers
      Probability density function
      Relaxation processes
      Silicon
      Surface properties
      Tellurium
      Thermal effects
      Adatoms
      Adsorption
      Permalink
      http://hdl.handle.net/11693/24626
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/S0039-6028(02)02196-9
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