Probing the Geometric and Electronic Effects of Aluminum–Magnesium Clusters on Reactivity Toward Oxygen
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DOI: 10.1007/s10876-020-01803-w
Abstract: In this work, we perform detailed density functional theory (DFT) calculations to systematically study the composition-dependent structural, thermodynamic and electronic properties of Mg–Al alloy clusters with 55 atoms. It is found that the Al-rich clusters,… read more here.
Keywords: oxygen; adsorption; probing geometric; effects aluminum ... See more keywords