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

Publish Year: 1389
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:

JR_IJND-1-1_002

تاریخ نمایه سازی: 10 خرداد 1401

Abstract:

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.

Authors

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.