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• W2331615618 abstract "Reactivity of aluminum clusters has been found to exhibit size-sensitive variations. N2 reduction is a hard process, and its dissociation on the Al surface is one of the few chemical methods available under nonhazardous conditions. In this context, we attempt to understand the adsorption behavior of N2 molecules as a function of varying size and shape of Al clusters using a Density Functional Theory (DFT) based method. During the complex formation, various N2 adsorption modes are examined. The results clearly demonstrate that, while the interaction energy does not vary with respect to the cluster size, shape of the cluster is highly contributive toward the chemisorption (a prerequisite for the reactivity) of the N2 molecule. The underlying electronic and structural factors influencing the adsorption of N2 molecules on the Al clusters are analyzed with the help of the Electron Localization Function (ELF) and Frontier Molecular Orbitals. As an illustration, the activation barrier calculations on various Al13 conformations are calculated, and results confirm the experimental propositions that high-energy structures (depending upon their geometrical and electronic orientation) are more favorable for N2 reduction." @default.
• W2331615618 created "2016-06-24" @default.
• W2331615618 creator A5027614454 @default.
• W2331615618 creator A5065840925 @default.
• W2331615618 creator A5080755369 @default.
• W2331615618 date "2011-07-08" @default.
• W2331615618 modified "2023-09-26" @default.
• W2331615618 title "Size- and Shape-Sensitive Reactivity Behavior of Al_<i>n</i> (<i>n</i> = 2–5, 13, 30, and 100) Clusters Toward the N₂ Molecule: A First-Principles Investigation" @default.
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• W2331615618 doi "https://doi.org/10.1021/jp203452a" @default.
• W2331615618 hasPublicationYear "2011" @default.
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