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Theoretical investigation of carboranethiols on gold 111 surface
Date
2015-08-30
Author
Mete, Ersen
Gülden, Güney
Yılmaz, Ayşen
Danışman, Mehmet Fatih
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https://hdl.handle.net/11511/73190
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Theoretical Investigation of Gold 111 Surfaces Modified with CarboranethiolSelf Assembled Monolayers
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Based on pseudopotential method and density functional theory, we have investigated the stability, atomic geometry, and detailed electronic structures for Bi adsorbates on the InAs(111)-(2 x 2) surface with three different sites: (i) T-4 (Bi trimer centered on T-4 site), (ii) H-3 (Bi trimer centered on H-3 site), and (iii) T-4-H-3 (which is formed by trimers with opposite orientations: one centered on a T-4 site and the other on a H-3). Our total energy calculations suggest that adsorption on the T-4-H-3 si...
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E. Mete, G. Gülden, A. Yılmaz, and M. F. Danışman, “Theoretical investigation of carboranethiols on gold 111 surface,” 2015, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/73190.