Surface properties of Si(111)7×7 upon H and NH2 adsorption

A local-density-functional study

L. Ye, Arthur J Freeman, B. Delley

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The structural and electronic properties of H and NH2 adsorbed onto the Si(111)7×7 surface are studied using first-principles local-density total-energy and atomic force calculations carried out for cluster models. The results show that different adsorption sites, i.e., the center adatom site, the corner adatom site, and the first-layer ''rest-atom'' site, exhibit different chemisorption properties. The results obtained from energy minimization for H and NH2 on these possible sites deduced from the Auger electron spectroscopy and photoemission yield spectroscopy studies confirm the model of a two-step adsorption process. The electronic structures of the adsorption systems were determined and a spectrum of orbital overlap population PO versus energy was calculated that is found to bear close relationship with images obtained from scanning tunneling microscope (STM) studies. We conclude from the properties of PO that H and NH2 adsorbed on the rest-atom site may not be detected by the STM but are still visible when absorbed on the adatom sites.

Original languageEnglish
Pages (from-to)11107-11112
Number of pages6
JournalPhysical Review B
Volume48
Issue number15
DOIs
Publication statusPublished - 1993

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Adatoms
surface properties
adatoms
Surface properties
Adsorption
adsorption
Microscopes
microscopes
Scanning
Atoms
scanning
Photoemission
Auger electron spectroscopy
Chemisorption
bears
Electronic properties
chemisorption
Auger spectroscopy
Electronic structure
electron spectroscopy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Surface properties of Si(111)7×7 upon H and NH2 adsorption : A local-density-functional study. / Ye, L.; Freeman, Arthur J; Delley, B.

In: Physical Review B, Vol. 48, No. 15, 1993, p. 11107-11112.

Research output: Contribution to journalArticle

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