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.