Document Type
Article
Original Publication Date
2009
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
130
Issue
16
DOI of Original Publication
10.1063/1.3123808
Date of Submission
October 2015
Abstract
First principles studies on the geometry, electronic structure, and magnetic properties of neutral and anionic Fe2Sin, Co2Sin, and Ni2Sin (1≤n≤8) clusters have been carried out within a gradient corrected density functional framework. It is shown that these clusters display a variety of magnetic species with varying magnetic moment and different magnetic coupling between the two transition metal atoms. While Fe2Sin clusters are mostly ferromagnetic with large moments, Ni2Sin clusters are mostly nonmagnetic. Our studies of the variation of the binding energy upon addition of successive Si atoms and the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital indicate that many of the motifs are quite stable and could be suitable as building blocks for generating magnetic cluster assembled materials. The studies also reveal motifs that could be used in molecular electronic devices to generate spin polarized currents or large magnetoresistance.
Rights
Robles, R., Khanna, S. N. Stable T2Sin (T=Fe,Co,Ni,1≤n≤8) cluster motifs. The Journal of Chemical Physics 130, 164313 (2009). Copyright © 2009 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.3123808