Comparative DFT study of structure and magnetism of TM(n)O(m) (TM = Sc-Mn, n = 1-2, m = 1-6) clusters.
A systematic theoretical study of the structural and magnetic properties of small transition metal oxide clusters TM(n)O(m) (TM = Sc, Ti, V, Cr and Mn; n = 1, 2; m = 1-6) has been carried out by using an ab initio density functional theory approach. The O atoms are partly molecularly adsorbed in O-rich and few-valence electron TM oxide clusters like ScO(3), TiO(3), Sc(2)O(4-6), Ti(2)O(5-6), and V(2)O(6). The binding energy increases monotonously with increasing O atoms and decreases with the appearance of the peroxide unit, with the exception of ScO(3). The Sc-, Ti- and V- oxide clusters have a stronger binding than the Cr- and Mn-oxide ones. The magnetic properties are dependent on the TM element and on the density of O. The successive addition of an O atom to Mn(2) induces an odd-even magnetic oscillation from antiferromagnetic to ferrimagnetic and to nonmagnetic state. In the V-, Cr- and Mn-oxide clusters, the O atoms play a negligible role in the magnetism and they are generally antiferromagnetic when coupled with TM atoms, while the O atoms possess large magnetic moments in some Sc- and Ti- oxide clusters.
Wang
Yanbiao
Y
Department of Physics, Southeast University, Nanjing, 211189, PR China.
Gong
Xinxin
X
Wang
Jinlan
J