Based on DFT-GGA calculations, we investigate systematically the structural, electronic and magnetic properties of ComAln (m+n ≤ 6) clusters. The calculated results show that the most stable structure of ComAln (m+n ≤ 6) clusters prefers to form the maximized number of Co–Al bonds, and is more similar to the most stable structure of pure cobalt clusters. With increasing Al atom numbers, the average magnetism of the clusters is reduced linearly. The magnetism of the ComAl (m=2–5) clusters is 4 μB smaller than that of Com+1 clusters, this agrees well with the recent Stern-Gerlach's experimental result of magnetism detection for a larger size of CoNAlM cluster. Reduction of the magnetism of ComAln clusters is mainly attributed to the non-magnetic Al element embeded and the weakening of spin polarization of the Co atoms.
The geometric configurations and electronic structures of the Al2Sn (n=2-10) clusters are calculated by the B3LYP (density functional theory) method at 6-311G** level. The variations of the ground state structure, charge transfer and bonding characteristic of the aluminum-sulfur doped clusters are discussed in detail. The results show that the structures of pure Sn clusters are fundamentally changed due to the doping of the Al atoms. Our work exhibits that the all the ground states of Al2Sn clusters share the same four-member Al2S2 ring, and from single ring to three rings plane and three-dimensional structure structures are formed by inserting one S atom or S clusters. The stability of cluster structure is influenced by both the chemical bond structure and number. The stability information of Al2Sn clusters is obtained by analyzing the dissociation energies and the second-order difference energies of the ground state structures.
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