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• W3048696124 abstract "Abstract We report a detailed theoretical study on the geometries and electronic properties of XAln (M = F, Cl; n = 3–15) clusters by using the joint of CALYPSO technique and density functional theory. The geometries of FAln and ClAln clusters are existed the same structural evolution pattern from attaching type to stereoscopic structure. The FAl7and ClAl7are identified to be the magic clusters due to their high relative stability. F and Cl are always electronic acceptor in all cluster sizes due to that both of F and Cl atoms are more electronegative than Al atom." @default.
• W3048696124 created "2020-08-18" @default.
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• W3048696124 date "2020-10-01" @default.
• W3048696124 modified "2023-10-12" @default.
• W3048696124 title "Structural and electronic properties of halogen (X)-doped aluminium clusters" @default.
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• W3048696124 doi "https://doi.org/10.1016/j.cplett.2020.137870" @default.
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