Structure of the (√3 × √3 )R30° Ag/Si(111) surface from first-principles calculations
- 9 September 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 67 (11) , 1454-1457
- https://doi.org/10.1103/physrevlett.67.1454
Abstract
The structure of (√3 × √3 ) Ag/Si(111) is investigated using first-principles total-energy calculations. The lowest-energy configuration consists of a top layer of Ag atoms arranged as ‘‘honeycomb chained trimers’’ lying above a distorted ‘‘missing top layer’’ Si(111) substrate. We find that the honeycomb structure observed in scanning-tunneling-microscope images arises from the electronic charge density on an empty surface band near the Fermi level.Keywords
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