Gold coated M@Au12 nano-particles: assessment of different quantum chemical density functional approaches

Small compact gold-coated M@Au12 metal clusters with magic number 13, with icosahedral and cuboctahedral structures for M = W, Pt, Au, Hg were investigated by HF, MP2, CC and five different density functional approaches. Interatomic distances, atomization energies, energy gaps and electron affinities were estimated and compared among each other and with the few experimental results of W@Au12. MP2 and the SV local DF approaches work reasonably well for equilibrium structures and energy parameters. Generalized gradient DF approaches and the B3L hybrid one, and of course HF, are not recommended for small heavy metal clusters.