Issue 44, 2012

Mechanism of Si intercalation in defective graphene on SiC

Abstract

Previously reported experimental findings on Si-intercalated graphene on SiC(0001) seem to indicate the possibility of an intercalation process based on the migration of the intercalant through atomic defects in the graphene sheet. We employ density functional theory to show that such a process is in fact feasible and obtain insight into its details. By means of total energy and nudged elastic band calculations we are able to establish the mechanism on an atomic level and to determine the driving forces involved in the different steps of the intercalation process through atomic defects.

Graphical abstract: Mechanism of Si intercalation in defective graphene on SiC

Article information

Article type
Communication
Submitted
01 Aug 2012
Accepted
01 Oct 2012
First published
01 Oct 2012

J. Mater. Chem., 2012,22, 23340-23343

Mechanism of Si intercalation in defective graphene on SiC

T. P. Kaloni, M. U. Kahaly, Y. C. Cheng and U. Schwingenschlögl, J. Mater. Chem., 2012, 22, 23340 DOI: 10.1039/C2JM35127G

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