Complex dynamics of the Si(111)-7 × 7 surface: Total-energy calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 20, 2003, Pages

  Liu, Lei ^a   Jayanthi, C S ^a   Wu, Shi Yu ^a  

^a UNIVERSITY OF LOUISVILLE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON;

ARTICLE; COMPLEX FORMATION; DENSITY; DIMERIZATION; ENERGY TRANSFER; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHONON; SURFACE PROPERTY; VIBRATION;

EID: 7644220134     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.201301     Document Type: Article

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10. We have substantiated our claim by carrying out a relaxation under the same condition used in Refs. 4,9. We found the distance between the adatom and the layer-2 atom directly underneath it to be 2.6 Å, in agreement with the TB result of Ref. 4. Furthermore, calculation in Ref. 8 indicated that the inclusion of an ad hoc Hubbard-like term, although moderates the charge transfer in the buckled dimers of the reconstructed Si(001) surface, changes the surface energy by only less than 0.01 eV/atom, inducing no significant change in the structure. Considering that no unusual configuration such as the buckled dimers on the surface of the Si(111)-7 × 7 surface, it is even more unlikely that there will be any appreciable effect on the dynamics of the Si(111)-7 × 7 surface associated with the charge transfer.
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