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• W2300546250 abstract "The geometries, stabilities, and electromagnetic characteristics of CYn (n = 1–14) clusters have been systematically investigated using relativistic density functional theory with the generalized gradient approximation. The growth process of CYn (n = 1–14) clusters can be divided into three phases. First, the C atom replaces a surface atom of Yn+1 cluster when n < 6. For the cluster with n = 6, the C atom goes into the center of a tetragonal bipyramid and the [email protected]6 cluster is formed. Over the range from n = 7 to 14, Y atoms are successively capped onto the [email protected]6 sub-cluster. Due to the C doping, the stability of clusters is enhanced and the magnetic moments are reduced compared to the corresponding pure yttrium clusters. In particular, doping with a carbon atom whether at the surface or in the subsurface can make some clusters transition from an open electronic shell to a closed electron shell." @default.
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• W2300546250 date "2016-05-01" @default.
• W2300546250 modified "2023-09-24" @default.
• W2300546250 title "Atomic carbon growth on yttrium clusters: Relativistic density functional theory investigations" @default.
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• W2300546250 doi "https://doi.org/10.1016/j.comptc.2016.03.015" @default.
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