First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface

Document Type: Reasearch Paper

Authors

1 Department of Chemistry, K. N. Toosi university of Technology,Tehran, Iran. Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM),Tehran, Iran

2 Department of Chemistry, K. N. Toosi university of Technology,Tehran, Iran.

10.7508/ijnd.2010.0x.002

Abstract

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au(100) and bulk Au and d orbitals have the most contribution in covalent band. The electron densities overlap between Au atoms implies a large covalent bonding. Our calculations indicate that conjugated systems such as (TBT) enhance electric conductance.

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