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- W2034006704 abstract "Abstract Interaction of hydrogen with aluminum phosphide clusters has been investigated using the density functional method of Becke's three-parameter hybrid functional with the nonlocal correlation of Lee, Yang, and Parr. Berny structural optimization and frequency analyses are performed with the basis of 6–311 + G(d). Our results show large binding energies of a single hydrogen atom on small AlP clusters and large highest occupied and lowest unoccupied molecular–orbital gaps for (AlP)H and (AlP) 5 H making these species behave like magic clusters. Calculations on two hydrogen atoms on AlP clusters show large binding energies for (AlP) n H 2 with n = 1, 3, 5, and 7. In general the binding energy of H and 2H are both found to decrease with an increase in the cluster size. And the calculations also suggest that hydrogen should be dissociated on (AlP) 2 and (AlP) 3 ." @default.
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- W2034006704 date "2009-06-01" @default.
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- W2034006704 title "Magic behavior and bonding nature in hydrogenated aluminum phosphide clusters" @default.
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- W2034006704 doi "https://doi.org/10.1016/j.matchemphys.2009.01.025" @default.
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