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Electronic Structure And Chemical Bonding Of 3d-Metal Dimers Scx, X=Sc-Zn, G. L. Gutsev, P. Jena, B. K. Rao, S. N. Khanna
Electronic Structure And Chemical Bonding Of 3d-Metal Dimers Scx, X=Sc-Zn, G. L. Gutsev, P. Jena, B. K. Rao, S. N. Khanna
Physics Publications
The electronic and geometrical structures of the ground and excited states of the homonuclear Sc2, mixed ScTi, ScV, ScCr, ScMn, ScFe, ScCo, ScNi, ScCu, and ScZn 3d-metal dimers and their anions have been calculated using the density functional theory with generalized gradient approximation for the exchange-correlation potential. The ground states of the neutral dimers are found to be 5Σ−u (Sc2), 6Σ+ (ScTi), 7Σ+ (ScV), 4Σ+ (ScCr), 3Σ+ (ScMn), 2Δ(ScFe), 1Σ+ (ScCo), 2Σ+ (ScNi), 3Δ(ScCu), and 4Σ+ (ScZn). A natural bond analysis reveals an antiferrimagnetic spin coupling in the ground states of ScCr, ScMn, and ScFe. This is due to the …