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- W2548681250 abstract "Abstract The geometries, electronic structures, stability and bonding of AlCo n 0/− ( n = 1–5) clusters are investigated using density functional theory. The most stable structures of AlCo n ( n = 1–5) clusters are formed by substituting a Co atom of Co n +1 clusters with a Al atom. The adiabatic detachment energies and vertical detachment energies of AlCo n − ( n = 1–5) are predicated at BPW91/6-311 + G(d) level. The binding energies indicate that the doped Al weakens the stability of Co n +1 ( n = 1–5) clusters slightly. The dissociation energies and molecular orbital analyses both demonstrate that Co and Al are bonding strongly in AlCo n 0/− ( n = 1–5) clusters." @default.
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- W2548681250 date "2016-12-01" @default.
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- W2548681250 title "Geometries, electronic structures and bonding of bimetallic AlCo n 0/− clusters ( n = 1–5): A density functional study" @default.
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- W2548681250 doi "https://doi.org/10.1016/j.cocom.2016.10.002" @default.
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