A theoretical investigation on SinMn2+ Clusters (n=1 –10): Geometry, stability, and magnetic properties

Publication date: 1 October 2017 Source:Computational and Theoretical Chemistry, Volume 1117 Author(s): Nguyen Thi Mai, Nguyen Thanh Tung, Phan Thi Thuy, Nguyen Thi Minh Hue, Ngo Tuan Cuong The geometry, stability, and magnetic properties of Si n Mn 2 + clusters (n =1–10) have been systematically investigated using density functional theory. All studied clusters are favorably exohedral. The second Mn atom tends to absorb to singly-doped ones by the fact that losing a Mn atom is the energetically preferred dissociation channel. The derived electron configurations of Mn atoms indicate that high spin states of investigated clusters are due to the contribution of unpaired 3d-Mn electrons. The dissociation energies are also calculated in order to assist further photofragmentation experiments, from which the cluster stability could be conclusively confirmed. Graphical abstract

Source: Computational and Theoretical Chemistry - August 17, 2017 Category: Chemistry Source Type: research