Mechanism of Si intercalation in defective graphene on SiC

被引：26

作者：

Kaloni, T. P. ^{[1
]}

Kahaly, M. Upadhyay ^{[1
]}

Cheng, Y. C. ^{[1
]}

Schwingenschloegl, U. ^{[1
]}

机构：

[1] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2012年 / 22卷 / 44期

关键词：

Atoms - Defects - Density functional theory - Silicon carbide - Silicon;

D O I：

10.1039/c2jm35127g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：23340 / 23343

页数：4

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