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Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen

100%

Woińska M. , Milowska K. , Majewski J.

nr 6

1087-1089

We investigate theoretically the electronic properties of graphene functionalized with nitrogen and boron atoms substituted into the graphene monolayer. Our study is based on the ab initio calculations in the framework of the density functional theory. We predict the dependence of the energy band gap, binding energy per atom, and the shift of the Fermi level on the concentration of dopants. Moreover, we examine the influence of the distribution of B/N atoms on the specified properties.

Monte Carlo Simulations of Ferromagnetic Nanocomposites

100%

Woińska M. , Majhofer A. , Gosk J. , Szczytko J.

nr 6

1019-1021

We present results of Monte Carlo simulations of a model system of Co nanoparticles in an external magnetic field. In our simulations we take into account the interaction with the external magnetic field, the energy of crystallographic anisotropy and the dipole-dipole interactions between single domain nanoparticles. We apply the standard Metropolis algorithm to a cluster of 27 randomly distributed superparamagnetic Co nanoparticles. We investigate the dependence of blocking temperature T_{B} on particle and cluster size.