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http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/2820| Title: | Theoretical study of Si(001)/Te - (1×1), (2×1) and (3×1) surfaces |
| Issue Date: | 30-May-2013 |
| Publisher: | Sociedade Brasileira de Física |
| Description: | The atomic geometry, chemical bonding and energetics for full -, 2/3, 1/2 and 1/3 of a monolayer of Te coverages on the Si(001)/Te -(1 x 1), (2 x 1), and (3 x 1) surfaces have been studied employing first - principles total-energy calculations. For one monolayer coverage we nd that the (1 x 1) structure is energetically favourable against (2 x 1) structure, in agreement with experimental results, indicating that the dimerization of Te atoms is not an exothermic process. For a coverage of 2/3 of a monolayer, the formation of Te-Si-Te mixed trimers, in a (3 x 1) - reconstruction, is an energetically stable configuration. At 1/3 coverage, we have obtained the formation of Si-Si dimers with a single Te atom, at the surface in a (3 x 1) - reconstruction. In this structure there is a very weak interaction between the dimer and the single Te atom. |
| URI: | http://koha.mediu.edu.my:8181/jspui/handle/123456789/2820 |
| Other Identifiers: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97331999000400043 http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=1999&volume=29&issue=4&spage=814 |
| Appears in Collections: | Physics and Astronomy |
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