First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(۱۰۰) surface

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(۱۰۰)+TBT system and compare the results with Au(۱۰۰) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(۱۰۰)+TBT becomes broader than Au(۱۰۰) 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.

کلیدواژه ها:

Electronic structure ، Self assembled monolayers ، Band Structure ، Density of states ، Local density of states ، Charge density