Title: DFT study of tiny gold cluster doped graphene with vacancies

Authors: Riri Jonuarti; Suprijadi; Teguh Budi Prayitno

Addresses: Department of Physics, Jalan Prof. Dr. Hamka Air Tawar Barat, Universitas Negeri Padang, Padang, 25171, Indonesia ' Department of Physics, Institut Teknologi Bandung, Jalan Ganesha No. 10, Bandung, 40132, Indonesia ' Department of Physics, Universitas Negeri Jakarta, Kampus A., Jalan Rawamangun Muka, Jakarta Timur, 13220, Indonesia

Abstract: This study proposes a graphene structure with vacancies, supported by gold (Au₄) nanoparticles, as an alternative to replace platinum group metals (PGMs). We used density functional theory (DFT) calculations to look into the stability, electronic properties, and bonding of Au₄-doped graphene systems with a vacancy. We found that a tiny tetrahedral Au₄ cluster spontaneously and strongly attached to the empty space in the graphene structure. The calculated difference in formation energy for Au₄/V_n suggests that V₁ generation and Au₄ attachment could possibly lead to Au₄/V₁ once at a time. Furthermore, DOS recognises the strong interaction between Au₄ and graphene, leading to the formation of new energy bands through hybridisation. The difference in charge distribution between the gold elements and the carbon atoms adjacent to the vacancy suggests that both covalent and ionic bonding contribute to the interaction between them.

Keywords: graphene with vacancies; tiny gold cluster; DFT; density functional theory; density of states; covalent and ionic bonding.

DOI: 10.1504/IJCMSSE.2025.146308

International Journal of Computational Materials Science and Surface Engineering, 2025 Vol.12 No.2, pp.156 - 167

Received: 20 Oct 2024
Accepted: 15 Feb 2025
Published online: 20 May 2025 *

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