期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 38, 页码 20749-20754出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp03069a
关键词
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资金
- 973 project [2013CB733501]
- National Natural Science Foundation of China [21101137, 21136001, 21176221, 21306169, 91334013]
- US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences
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).
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