Functional Effect in Density Functional Theory Calculation of Au₂₃(SR)₁₆ Nanocluster

Abstract:

Au nanocluster may exhibit magnetic behaviour in contrast to its bulk state diamagnetic characteristic. We have used four functionals, namely, B3LYP, LSDA, HSEH1PBE and PBEPBE, in DFT calculations to examine the effect of different functionals on the structure of Au₂₃(SR)₁₆ nanocluster. The correct optimized structure Au₂₃(SR)₁₆ nanocluster that has a lower energy was found to be important to study possible muon sites and its associated hyperfine coupling constant. Our computational investigation shows that the B3LYP functional optimized structure resulted in lower total energy of the system as compared to the one produced by using the other functionals.

• Periodical: Journal of Metastable and Nanocrystalline Materials (Volume 37)
• Pages: 65-70
• DOI: https://doi.org/10.4028/p-avPYl2
• Online since: July 2023
• Authors: Saidah Sakinah Mohd-Tajudin, Wan Nurfadhilah Zaharim*, Sulaiman Shukri, Siti Nur Afifi Ahmad, Dang Fatihah Hasan-Baseri, Ang Lee Sin, Risdiana Risdiana, Lusi Safriani, Isao Watanabe
• Keywords: Au Nanocluster, Density Functional Theory, Hyperfine Interaction, Muon

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