Structures, electronic and magnetic properties of the transition metals adsorbed C18H9N27 clusters

Abstract

ABSTRACT The configurations, electronic and magnetic attributes of the TMC18H9N27 clusters have been calculated by using density functional theory. As for the HgC18H9N27 clusters, Hg atom is obviously difficult to embed into the profile of pristine C18H9N27 clusters. Sc, Ti, Y, Zr, Hf and Ta can increase the structural stability of the C18H9N27 clusters. The TM doping can improve the chemical activity of the C18H9N27 clusters. As for the TMC18H9N27 clusters, the TM atoms loss a few electrons (0.139∼1.508 |e|) while Hg obtains 0.015 |e|. As for the TMC18H9N27 clusters, the maximum values of spin densities of the 3d and 4d TM atoms occur at Mn (−4.675 |e|) and Nb (−2.878 |e|), respectively.