Modeling the binding energy of small gold clusters ([formula omitted]) using DFT methods for nanotechnological applications

Abstract

In this work, we originally examined more than thirty DFT methods (functionals/basis sets and pseudo-potentials) to modelate size-dependent binding energy of small gold nano-clusters (Aun). Our main goal is to evaluate the effect of the number of atoms “nAu” on binding energy “Eb” then develop a new theoretical approach Eb=f(nAu). By combining all DFT approximations (LDA, GGA, M-GGA, hybrid) and making use of mathematical calculations, the obtained relation describing DFT category can be expressed as: (Eb)DFT=2.08–3.31 exp (−nAu/1.96). This simple but interesting model represents an alternative to time consuming and resources demanding.