We have performed a benchmark study of molecular O2 binding on Aun (n = 1-3) clusters using density-functional theory and high-level coupled-cluster calculations. Based on the computed structural and energetic properties of O2 binding on anionic, cationic, and neutral Au n (n = 1-3), we find that the hybrid functionals (HSE06, PBE0, and B3LYP) and the M06 functional with large basis sets give much more reasonable binding energy of O2 and O-O bond length compared to GGA functionals (PBE and TPSS). In particular, the HSE06 functional gives the best agreement with CCSD(T)//MP2 method in O2 binding energy on neutral Au 3.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry