Abstract
The surface reconstruction, (31), induced by Tl adsorption on a Si(111) surface has been studied using first-principles density-functional calculations within the generalized gradient approximation. Three different possible adsorption sites have been considered: 1/3 monolayer (ML) of Tl on the Si(111)-(31) surface with (i) a site (directly above a second-layer Si atom), (ii) an site (this site is directly above a fourth-layer Si atom), and 2/3 ML of Tl adsorption on this surface in (iii) a – site (one Tl atom on a site and the following one on an site). It is calculated that the – site is more favorable than the other two. The stability of the Tl/Si(111)-(31) surface can be related to the amount of the Tl coverage and SiSi double bond. We also present the electronic band structures for the – site as well as the corresponding charge-density plots.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
