title: Ab initio study of MKr(n)²⁺(M = Cu, Ag, and Au, n = 1-6) clusters.
abstract: Quantum chemical calculations of the structures and stabilities of the title series at the CCSD(T) theoretical level are performed. Laplacian, electron density deformation, electron localization function and reduced density gradient analysis are investigated to explore the nature of the interaction. The results show that a covalent contribution occurs in the Kr-M(2+) bonding.
authors.affiliation: Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China. lxying@henu.edu.cn
authors.forename: Xinying
authors.initials: X
authors.lastname: Li
mesh_terms: D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D006046:Gold / Q000737:chemistry*; D007726:Krypton / Q000737:chemistry*; D019216:Metals, Heavy / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry*
chemical_list: D019216:Metals, Heavy; D012834:Silver; D007726:Krypton; D006046:Gold; D003300:Copper