Structural and electronic properties of chain-like structures formed by mixed PbAl dimers on Si(001) - computational DFT study

Title: Structural and electronic properties of chain-like structures formed by mixed PbAl dimers on Si(001) - computational DFT study
Creator: Puchalska, A.; Racis, A.; Jurczyszyn, L.; Radny, M. W.
Relation: Surface Science Vol. 608, p. 188-198
Publisher Link: http://dx.doi.org/10.1016/j.susc.2012.10.006
Publisher: Elsevier
Resource Type: journal article
Date: 2013
Description: The energetics as well as structural and electronic properties of one-dimensional chains composed of mixed PbAl ad-dimers on the Si(001) surface are investigated using density functional theory. It is shown that the mixed PbAl ad-dimer chains are always energetically more stable than the corresponding homogenous Pb or Al chain configurations. This agrees with available experimental data but contradicts earlier theoretical results. It is also demonstrated that while the isolated mixed dimers and trimers are metallic, the longer chains tend to form semiconducting structures.
Subject: Si(001); adsorption; lead; aluminium; atomic chains; density functional theory; electronic structure
Identifier: http://hdl.handle.net/1959.13/1300440
Identifier: uon:20076
Identifier: ISSN:0039-6028
Language: eng
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