Finite temperature studies of Te adsorption on Si(0 0 1)
buir.contributor.author | Çıracı, Salim | |
buir.contributor.orcid | Çıracı, Salim|0000-0001-8023-9860 | |
dc.citation.epage | 89 | en_US |
dc.citation.issueNumber | 1-2 | en_US |
dc.citation.spage | 79 | en_US |
dc.citation.volumeNumber | 519 | en_US |
dc.contributor.author | Sen, P. | en_US |
dc.contributor.author | Çıracı, Salim | en_US |
dc.contributor.author | Batra, I. P. | en_US |
dc.contributor.author | Grein, C. H. | en_US |
dc.contributor.author | Sivananthan, S. | en_US |
dc.date.accessioned | 2016-02-08T10:31:59Z | |
dc.date.available | 2016-02-08T10:31:59Z | |
dc.date.issued | 2002 | en_US |
dc.department | Department of Physics | en_US |
dc.description.abstract | We perform first principles density functional calculations to investigate the adsorption of Te on the Si(0 0 1) surface from low coverage up to a monolayer coverage. At low coverage, a Te atom is adsorbed on top of the Si surface dimer bond. At higher coverages, Te atoms adsorption causes the Si-Si dimer bond to break, lifting the (2 × 1) reconstruction. We find no evidence of the Te-Te dimer bond formation as a possible source of the (2 × 1) reconstruction at a monolayer coverage. Finite temperature ab initio molecular dynamics calculations show that Te covered Si(0 0 1) surfaces do not have any definitive reconstruction. Vibrations of the bridged Te atoms in the strongly anharmonic potentials prevent the reconstruction structure from attaining any permanent, two-dimensional periodic geometry. This explains why experiments attempting to find a definite model for the reconstruction reached conflicting conclusions. © 2002 Elsevier Science B.V. All rights reserved. | en_US |
dc.description.provenance | Made available in DSpace on 2016-02-08T10:31:59Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2002 | en |
dc.identifier.doi | 10.1016/S0039-6028(02)02196-9 | en_US |
dc.identifier.issn | 0039-6028 | |
dc.identifier.uri | http://hdl.handle.net/11693/24626 | |
dc.language.iso | English | en_US |
dc.publisher | Elsevier | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1016/S0039-6028(02)02196-9 | en_US |
dc.source.title | Surface Science | en_US |
dc.subject | Adatoms | en_US |
dc.subject | Density functional calculations | en_US |
dc.subject | Growth | en_US |
dc.subject | Molecular dynamics | en_US |
dc.subject | Silicon | en_US |
dc.subject | Surface relaxation and reconstruction | en_US |
dc.subject | Chemical bonds | en_US |
dc.subject | Dimers | en_US |
dc.subject | Molecular dynamics | en_US |
dc.subject | Monolayers | en_US |
dc.subject | Probability density function | en_US |
dc.subject | Relaxation processes | en_US |
dc.subject | Silicon | en_US |
dc.subject | Surface properties | en_US |
dc.subject | Tellurium | en_US |
dc.subject | Thermal effects | en_US |
dc.subject | Adatoms | en_US |
dc.subject | Adsorption | en_US |
dc.title | Finite temperature studies of Te adsorption on Si(0 0 1) | en_US |
dc.type | Article | en_US |
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