Skip to main content
. 2023 Jul 19;13(31):21690–21702. doi: 10.1039/d3ra03340f

Loewdin atomic charge of M2CSx (M = Sc, Ti, Y, Zr and Hf, x = 1, 2).

Material C S M Material C S M
Sc2CS2 −1.53 −0.31/−0.85 1.32/1.46 Sc2CS −1.95 −0.94 1.45/1.48
Ti2CS2 −1.73 −0.56 1.42 Ti2CS −1.90 −0.78 1.30/1.38
Y2CS2 −0.85 −0.43/−0.10 0.75/0.63 Y2CS −0.91 −0.46 0.67/0.70
Zr2CS2 −1.59 −0.54 1.36 Zr2CS −1.63 −0.69 1.28/1.30
Hf2CS2 −1.08 −0.31 0.85 Hf2CS −1.02 −0.42 0.70/0.73