Density functional study on rare gas-noble metal closed-shell interaction in XeMX (M = Au, Ag, Cu; X = F, Cl, Br) systems

The rare gas-noble metal systems XeMX (M = Au, Ag, Cu; X = F, Cl, Br) were investigated at the CCSD(T) and DFT levels. Geometric structures, natural bond orbital population, HOMO-LUMO gap, the rare gas-noble metal interaction and the chemical deformation density were analyzed. Experimental structure parameters of the XeAuF and XeMX (M = Ag, Cu; X = F, Cl) were reproduced at X alpha level. At the same time, the XeAuCl and XeMBr (M = Au, Ag, Cu) compounds were predicted. The electronegativity of halogen atom X correlates with the M-X bond length, HOMO-LUMO gap, electronic structures and Xe-M bond energy.