Ab initio study of diamond C(100) surfaces

Sang H. Yang, David A. Drabold, James Adams

Research output: Contribution to journalArticle

118 Citations (Scopus)

Abstract

We use ab initio local-density-approximation methods to study the electronic and geometrical structure of the various C(100) surfaces. The calculated densities of states suggest that the surface states observed for the (2×1) surface are attributable only to the clean C(100)(2×1), not the C(100)(2×1):H. The hypothetical C(100)(1×1):2H is found to be energetically unstable. The C(100)(3×1):1.33H is found to be favored over the C(100)(2×1):H. H desorption energies are calculated.

Original languageEnglish (US)
Pages (from-to)5261-5264
Number of pages4
JournalPhysical Review B
Volume48
Issue number8
DOIs
StatePublished - 1993
Externally publishedYes

Fingerprint

Diamond
Diamonds
diamonds
Local density approximation
Surface states
Desorption
desorption
electronic structure
approximation
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ab initio study of diamond C(100) surfaces. / Yang, Sang H.; Drabold, David A.; Adams, James.

In: Physical Review B, Vol. 48, No. 8, 1993, p. 5261-5264.

Research output: Contribution to journalArticle

Yang, Sang H. ; Drabold, David A. ; Adams, James. / Ab initio study of diamond C(100) surfaces. In: Physical Review B. 1993 ; Vol. 48, No. 8. pp. 5261-5264.
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