Atomic structure and energetics of large vacancies in graphene

Autor(en)

J. Kotakoski, F. R. Eder, J. C. Meyer

Abstrakt

We present a computational study on the topology, energetics, and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and introduced nonhexagonal rings increase linearly as a function of the vacancy order (number of missing atoms). The formation energies of the defects increase by about 2.2 eV per missing atom after an initial offset, establishing these defects as the lowest energy vacancy configurations studied in graphene to date. In addition, we find that even small point defects, which have been until now assumed flat, cause graphene to bend out of plane when not restricted into prohibitively confined geometries. This effect reaches to relative long distances even for some of the smallest defects, significantly reducing the stress otherwise imposed on the surrounding lattice.

Organisation(en)

Physik Nanostrukturierter Materialien

Externe Organisation(en)

University of Helsinki

Journal

Physical Review B

Band

89

Anzahl der Seiten

5

ISSN

1098-0121

Publikationsdatum

05-2014

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 210006 Nanotechnologie, 103008 Experimentalphysik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/aad36961-4233-4cf0-b33a-ff6129e30a61