International Journal of Nano Dimension (Int. J. Nano Dimens.) First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface Volume 1 (2010) Issue 1, July 2010 2024 03 01 First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface 10.7508/ijnd.2010.0x.002 EN S. Jalili 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 R. Vaziri Department of Chemistry, K. N. Toosi university of Technology,Tehran, Iran. Journal Article 2024 03 01 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.