2016. 57, 1 – UDC 541.6:546.621:546.73 GEOMETRIES, STABILITIES, ELECTRONIC, AND MAGNETIC PROPERTIES OF SMALL ALUMINUM CLUSTER ANIONS DOPED WITH COBALT: A DENSITY FUNCTIONAL THEORY STUDY L. Zhang, C.-Y. Zhang, X.-H. Song, B.-Q. Wang, J. Zhang School of Chemistry and Material Science, Shanxi Normal University, Linfen, P. R. of China E-mail: zhangcy66@126.com Received December, 27, 2014 Revised March, 11, 2015 The geometrical structures, relative electronic and magnetic properties of small AlnCo– (1 n 9) clusters are systematically investigated within the framework of density functional theory at the BPW91 level. <...> The single Co doping can dramatically affect the ground state geometries of the Al 1n clusters. <...> At the same time, the resulting geometries show that the lowest energy AlnCo– clusters prefer to be three dimensional structures. <...> Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order energy differences. <...> Moreover, the result of the highest occupied-lowest unoccupied molecular orbital energy gaps indicates that Al6Co– clusters have the highest chemical stability for AlnCo– (1 n 9) clusters. <...> Furthermore, the natural population analysis reveals that the charges in AlnCo– clusters transfer from the Al frames to the Co atom. <...> Additionally, the analyses of the local and total magnetic moments of the AlnCo– clusters show that the magnetic effect mainly comes from the Co atom. <...> DOI: 10.15372/JSC20160105 Keywords: aluminum-cobalt cluster, geometric structure, relative stability, electronic property, density functional theory. <...> Knickelbein and co-workers [ 38, 39 ] succeeded in a comprehensive investigation of the size dependence of ionization potentials (IPs) of these clusters. <...> Especially, Morse and co-workers [ 40 ] have performed resonant two-photon ionization spectroscopy on small diatomic AlCo aluminides. <...> They extend the investigations on the aluminum cobalt cluster systems by probing the electronic structure of mass-selected negatively charged Al Co nm and Co Alnm clusters (n.m) in the near of the electron threshold binding energy(BE) using photodetachment photoelectron spectroscopy (PES). <...> The reason why the research of the most stable structures of bimetallic clusters remains a challenge is that there <...>