FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE OF THIOPHENBITHIOL (TBT) ON AU (100) SURFACE

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JALILI S.; VAZIRI R.

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Journal Paper

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Journal: International Journal of Nano Dimension Year:2010 | Volume:1 | Issue:1 Page(s): 25-32

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Title

FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE OF THIOPHENBITHIOL (TBT) ON AU (100) SURFACE

Author(s)

JALILI S. | VAZIRI R. | Issue Writer Certificate

Keywords

ELECTRONIC STRUCTURE

SELF ASSEMBLED MONOLAYERS

BAND STRUCTURE

DENSITY OF STATES

LOCAL DENSITY OF STATES

CHARGE DENSITY

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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APA: Copy

JALILI, S., & VAZIRI, R.. (2010). FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE OF THIOPHENBITHIOL (TBT) ON AU (100) SURFACE. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), 1(1), 25-32. SID. https://sid.ir/paper/322055/en

Vancouver: Copy

JALILI S., VAZIRI R.. FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE OF THIOPHENBITHIOL (TBT) ON AU (100) SURFACE. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND)[Internet]. 2010;1(1):25-32. Available from: https://sid.ir/paper/322055/en

IEEE: Copy

S. JALILI, and R. VAZIRI, “FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE OF THIOPHENBITHIOL (TBT) ON AU (100) SURFACE,” INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), vol. 1, no. 1, pp. 25–32, 2010, [Online]. Available: https://sid.ir/paper/322055/en

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