Pham Hung Tan, Cuong Ngo Tuan, Tam Nguyen Minh, Tung Nguyen Thanh
Institute for Computational Science and Technology , Ho Chi Minh City, Vietnam.
Center for Computational Science, Hanoi National University of Education , Hanoi, Vietnam.
J Phys Chem A. 2016 Sep 22;120(37):7335-43. doi: 10.1021/acs.jpca.6b04221. Epub 2016 Sep 7.
A systematic investigation on structure, dissociation behavior, chemical bonding, and magnetic property of Cr-doped Cun clusters (n = 9-16) is carried out using the mean of density functional theory calculations. It is found that CrCu12 is a crucial size, preferring an icosahedral Cu12 cage with the central Cr dopant. Smaller cluster sizes appear as on the way to form the CrCu12 icosahedron while larger ones are produced by attaching additional Cu atoms to the CrCu12 core. The presence of Cr dopant obviously enhances the stability of CrCun clusters in comparison to that of pure counterparts. Exceptionally stable CrCu12 has an 18-electron closed-shell electronic structure, mimicking a noble gas in the viewpoint of superatom concept. Analysis on cluster electronic structure shows that the interplay between 3d orbitals of Cr and 4s orbitals of Cu has a vital role on the magnetic properties of CrCun clusters.
