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- W2039059199 abstract "H2 dissociation on the Group 13 metal cluster Al13 to form Al13H2 dihydride is investigated using density functional theory (DFT). The reaction pathway has been described and DFT method dependence of the calculated energetics is studied. To this end, 10 carefully chosen density functionals of the Generalized Gradient Approximation (GGA), hybrid GGA, meta-GGA and hybrid meta-GGA type are used in conjunction with the correlation-consistent basis sets (aug-cc-pVxZ where x = D and T)." @default.
- W2039059199 created "2016-06-24" @default.
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- W2039059199 date "2009-11-01" @default.
- W2039059199 modified "2023-09-26" @default.
- W2039059199 title "What is the energy barrier for H2 dissociation on Group 13 sub-nanosized metal cluster to form dihydride? Density functional dependence study" @default.
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- W2039059199 doi "https://doi.org/10.1016/j.cplett.2009.10.006" @default.
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