Density functional study of closed-shell attraction on X(ML)3+(X = O, S, Se; M = Au, Ag, Cu) systems

With the help of quantum mechanical calculations, we have examined the series of central system X(ML)(3)(+)(X = O, S, Se; M = Au, Ag, Cu). Using a scalar-relativistic density functional approach, we studied the geometry structures, Mulliken populations and charges of the systems. Structure parameters of the experimental systems are reproduced well with X alpha method. The metallophilic interaction energy is analyzed and decomposed. For the systems with different central atoms and different metal atoms, the nature of the metallophilic attraction interaction is analyzed.