First-principles studies on the doping effect of Nin−1TM (n = 13, 19, 55)

Publication date: 15 March 2019Source: Computational and Theoretical Chemistry, Volume 1152Author(s): Wei Song, Tao Kuang, Zhe Fu, Jin-long Wang, Wei Zhang, Peng-fei MaAbstractThe structural and electronic properties of different transition-metal atoms (TM = Cr, Mn, Fe, Co, Cu, Zn, Pd, Ag, Pt, Au) doped into Nin neutral and ionic clusters (n = 13, 19, 55) were investigated using density functional theory calculations with the PBE exchange-correlation energy functional. The properties of the Nin−1TM clusters differed substantially from those of Nin, implying that the substitution of a transition-metal atom (TMA) strongly affected the stability and electronic properties of the resultant clusters. The cluster size effect and element type influence are discussed. The stability and the total magnetic moments of Nin−1TM neutral and ionic clusters were found to increase as a function of cluster size. The size of the clusters had little effect on the amount of charge transferred. The AIP decreased with increasing cluster size, while the AEA is exhibited the opposite trend. All of the aforementioned electronic properties exhibited different degrees of variation due to doping of different TMAs.Graphical abstract

Source: Computational and Theoretical Chemistry - February 25, 2019 Category: Chemistry Source Type: research