Indonesian Physical Review
Vol. 3 No. 1 (2020)

THE STUDY OF GRAPHENE BAND GAP USING HATREE FOCK METHOD IN MOLECULAR SCALE

Siti Alaa (Physics Department, Universitas Mataram.)
Muhammad Fajrin (Physics Department, Universitas Mataram.)
Eva Nurhaliza (Physics Department, Universitas Mataram.)
Dian Wijaya Kurniawidi (Physics Department, Universitas Mataram.)
Susi Rahayu (Physics Department, Universitas Mataram.)
I Wayan Sudiarta (Physics Department, Universitas Mataram.)

Article Info

Publish Date
14 Feb 2020

Abstract

Graphene is known as an advanced material that has good electrical conductivity and heat conductivity. To understand the nature of graphene it is necessary to calculate the energy, band gap and vibrate frequency at the nanoscale. One method that can be used is the ab initio calculation using the Hatree-Fock method. In this research, we performed a computational study of the electronic properties of grapheme within RHF/STO-3G basis set in different cluster molecules.  From this study we get band gap for graphene in ab initio level, have a consistant value around zero.  Using ab initio method, we can obtain a deeper understanding about the graphene behaviour at the molecular scale.

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Journal Info
Indonesian Physical Review
Website

Abbrev

ipr

Publisher

Universitas Mataram

Subject

Education Physics

Description

Indonesian Physical Review is a peer review journal which is managed and published by Physics Departement, Faculty of Mathematics and Natural Sciences, Universitas Mataram. This journal is published periodically three times a year, in January, May and September. IPR is Open Accsess for all readers ...