SIMULASI PERUBAHAN DENSITAS MUATAN ADSORPSI ATOM HIDROGEN-GRAFENA DENGAN TEORI FUNGSI KERAPATAN

  • Albert Zicko Johannes Universitas Nusa Cendana
Keywords: Charge Density, Graphene, Adsorption, Density Functional Theory

Abstract

Abstrak

Peristiwa adsorpsi atom Hidrogen pada Grafena menyebabkan terjadinya perubahan struktur Grafena. Perubahan ini mempengaruhi keadaan densitas muatan Grafena. Pada simulasi ini posisi atom Hidrogen pada permukaan lembaran Grafena divariasikan, yaitu pada posisi tepat di atas atom Karbon (Top), posisi di tengah antara dua atom Karbon (Bridge), dan posisi pusat struktur heksagonal (Hollow). Simulasi dilakukan dengan metode Teori Fungsi Kerapatan dengan model Grafena ukuran 2x2. Hasil yang diperoleh menunjukkan adsorpsi atom Hidrogen memilih posisi Top sebagai yang paling stabil dibandingkan dengan posisi Bridge dan Hollow. Hasil dari posisi Top menunjukkan elektron dari atom Hidrogen digunakan mengikat Grafena dengan energi ikat sebesar -1.7 eV. Perubahan densitas muatan menunjukkan terjadinya perpindahan elektron menuju Grafena disertai transformasi isosurface yang unik untuk setiap posisi atom Hidrogen dengan perubahan terbesar terjadi pada posisi Top.

 Kata kunci: Densitas muatan, Grafena, Adsorpsi, Teori Fungsi Kerapatan

 Abstract

[Title: The Simulation of Charge Density Diffrential for Hydrogen Atom - Graphene Adsorption with Density Functional Theory] Hydrogen atom adsorption on Graphene cause structural changes. This change affect Graphene charge density. In this simulation the position of Hydrogen atom on the surface of Graphene sheet are varied out, which is on the position directly above the Carbon atom (Top), the position on the middle between two Carbon atoms (Bridge), and the center position of the hexagonal structure (Hollow). The simulation is done by the Density Functional Theory method with a 2x2 size Graphene model. The results obtained showed that Hydrogen atom adsorption chose the Top position as the most balanced compared with the position of Bridge and Hollow. The results from the Top position indicate that electrons from Hydrogen atom are used to bind the Graphene with binding energy of -1.7 eV. The charge density differential indicate the occurrence of electron transfer towards Graphene accompanied by a transformation of the isosurface that are unique for each Hydrogen atom positions with the biggest change is shown in the Top position. 

Keywords: Charge Density, Graphene, Adsorption, Density Functional Theory

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Published
2018-12-20
How to Cite
Johannes, A. (2018). SIMULASI PERUBAHAN DENSITAS MUATAN ADSORPSI ATOM HIDROGEN-GRAFENA DENGAN TEORI FUNGSI KERAPATAN. Jurnal Fisika : Fisika Sains Dan Aplikasinya, 3(2), 179-184. https://doi.org/10.35508/fisa.v3i3.624

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