Chemisorption bonding, site preference, and chain formation at the K/Si(001)2×1 interface

Ye Ling, Arthur J Freeman, B. Delley

Research output: Contribution to journalArticle

150 Citations (Scopus)

Abstract

A variety of possible chemisorption models has been investigated for the K/Si(001)2×1 interface by use of the local-density formalism and the discrete variational method to carry out self-consistent total-energy calculations with Hedin and Lundqvist exchange correlation. Cluster models with up to 89 atoms are adopted to simulate various chemisorption sites. Electronic structures, charge distributions, and bonding characteristics are studied and discussed. The binding energy and relative stability are determined with a total-energy approach. It turns out that the most stable site predicted the cave site has been ignored previously in both theoretical calculations and experimental analyses. However, it is the site towards which dangling bonds of the two nearest surface Si atoms are directed and looks to be a reasonable feature for chemisorption. The resulting K-Si bond length (3.22 A) is in good agreement with the latest surface extended x-ray-absorption fine-structure experimental value. A charge of about 0.5e per K atom is transferred from the K atom to the surface, indicating that a mixed type of bonding occurs. Moreover, for monolayer adsorption, a potassium chain formed on the surface tends to undergo a small zigzag Peierls-like deformation to form a lower-energy state.

Original languageEnglish
Pages (from-to)10144-10153
Number of pages10
JournalPhysical Review B
Volume39
Issue number14
DOIs
Publication statusPublished - 1989

Fingerprint

Chemisorption
chemisorption
Atoms
atoms
caves
Caves
Dangling bonds
Charge distribution
Bond length
Binding energy
x ray absorption
charge distribution
Electron energy levels
Electronic structure
Potassium
energy
Monolayers
potassium
binding energy
fine structure

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Chemisorption bonding, site preference, and chain formation at the K/Si(001)2×1 interface. / Ling, Ye; Freeman, Arthur J; Delley, B.

In: Physical Review B, Vol. 39, No. 14, 1989, p. 10144-10153.

Research output: Contribution to journalArticle

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