Jump to main content
Jump to site search

Issue 38, 2014
Previous Article Next Article

Geometric and electronic properties of graphene modified by “external” N-containing groups

Author affiliations

Abstract

Using first-principles spin polarized density functional theory (DFT) calculations, we investigated structures and electronic properties of “external” nitrogen-containing group (pyridine derivatives) modified graphene via a single or a double bonding mode. Our results show that in the most stable structures, the bonding between pyridine derivatives and graphene involves the ortho-carbon of pyridine derivatives, as confirmed by the Bader charge analysis. The enhanced stability of pyridine derivatives on graphene by [2+2] cycloaddition, e.g., a double bonding mode (DBPyNG), is caused by the matches between frontier orbitals of pyridine derivatives and those of graphene, which leads to the formation of stronger chemical bonds. Interestingly, electronic structure density of states (DOS) analysis of SBPyNG reveals that the spin-up and spin-down parts are clearly split while it is not the case for the double bonding pyridine derivative modified graphene (DBPyNG).

Graphical abstract: Geometric and electronic properties of graphene modified by “external” N-containing groups

Back to tab navigation

Publication details

The article was received on 12 Jul 2014, accepted on 14 Aug 2014 and first published on 14 Aug 2014


Article type: Paper
DOI: 10.1039/C4CP03069A
Citation: Phys. Chem. Chem. Phys., 2014,16, 20749-20754
  •   Request permissions

    Geometric and electronic properties of graphene modified by “external” N-containing groups

    X. Wang, Q. Cai, G. Zhuang, X. Zhong, D. Mei, X. Li and J. Wang, Phys. Chem. Chem. Phys., 2014, 16, 20749
    DOI: 10.1039/C4CP03069A

Search articles by author

Spotlight

Advertisements