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- W2976460542 abstract "Density functional theory (DFT) and the bond order-length-strength mechanism are used to investigate the electronic, bonding, and magnetic behaviours of Sc atoms adsorbed on the surface of lithium (Li) (1 1 0). The results indicate that Sc atoms form two-dimensional (2D) geometric structures including larger decagon, trapezoid decagon, decagon, octagon, and quadrangle structures on the Li (1 1 0) surface. The total magnetic moments of these structures are respectively 4.75, 1.84, 3.44, 3.32, and −0.427 μB. Further, the residual spin spectrum (RSS) correlation clearly indicates that the quadrangle structure has anti-ferromagnetic property; this finding should open up a new study direction for the design of novel 2D magnetic materials." @default.
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- W2976460542 date "2020-02-01" @default.
- W2976460542 modified "2023-10-18" @default.
- W2976460542 title "Bond relaxation and electronic and magnetic properties of Sc atoms adsorbed on the Li (1 1 0) surface" @default.
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- W2976460542 doi "https://doi.org/10.1016/j.jmmm.2019.165910" @default.
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