Computer simulation and study of the magnetic properties of graphene ribbons

A.Lisenko
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2012, #14
http://www.materials.kiev.ua/article/605

Abstract

The results of theoretical investigations of magnetic properties of graphene ribbons with different lengths and widths are presented. The boundaries of the “zigzag” type have ferromagnetic ordering of spins, however the spin density in the center is close to zero. For bands with a width of an even number of hexagons, the local magnetic moments along the boundary line of the atoms have the form of waves. The calculations were performed using the Gaussian"03 software package in the approximation of density functional theory.


GAUSSIAN "03, GRAPHENE RIBBONS, THE MAGNETISM OF GRAPHENE