Abstracts Book - IMRC 2018

• SA1-P023
AB-INITIO STUDY OF THE MAGNETIC AND ELECTRONIC
PROPERTIES IN A GRAPHENE (5,5)+ SEMIFULLERENE SURFACE
(C30).
Monica Canales Lizaola 1,2 , Juan Manuel Ramirez de Arellano Nino Rincon 3 , Juan Salvador
Arellano 2 , Luis Fernando Magana 1
1
Instituto de Física - Universidad Nacional Autónoma de México, Estado Sólido, Mexico.
2 Universidad Autónoma Metropolitana, Azcapotzalco, Ciencias Básicas, Mexico. 3 Instituto
Tecnológico y de Estudios Superiores de Monterey, Escuela de Ingeniería y Ciencias, Mexico.
We studied the electronic structure and magnetic properties of a surface formed
by a graphene layer (5,5) and a semifullerene C30 using ab initio spin-densityfunctional
calculations and the pseudopotential formalism. The Born-
Oppenheimer approximation was considered and both LSDA and GGA
approximations for the exchange-correlation functional of the energy were used
the Quantum ESPRESSO package code was used for this purpose. We
investigated the magnetic properties associated to removing multiple adjacent
atoms (voids) in the graphene layer (5,5) as well as the magnetic interactions
between the layer graphene and a semifullerene C30. We observed that,
depending on which atoms were removed, we could obtain either
antiferromagnetic or ferromagnetic behavior.
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