Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study

作者：Krasheninnikov A V^*; Nieminen R M

来源：Theoretical Chemistry Accounts, 2011, 129(3-5): 625-630.

DOI：10.1007/s00214-011-0910-3

• Graphene
• Point defects
• Electronic band structure
• Strain fields

We present a density functional theory study of transition metal adatoms on a graphene sheet with vacancy-type defects. We calculate the strain fields near the defects and demonstrate that the strain fields around these defects reach far into the unperturbed hexagonal network and that metal atoms have a high affinity to the non-perfect and strained regions of graphene. Metal atoms are therefore attracted by the reconstructed defects. The increased reactivity of the strained graphene makes it possible to attach metal atoms much more firmly than to pristine graphene and supplies a tool for tailoring the electronic structure of graphene. Finally, we analyze the electronic band structure of graphene with defects and show that some defects open a semiconductor gap in graphene, which may be important for carbon-based nanoelectronics.

• 出版日期2011-6