Electronic Properties and Stability of Graphene Oxyradical Systems

抄録

An investigation about the electronic properties of a series of graphene patches with O-bonding to zigzag or armchair edges is performed by density functional theory (DFT). The stability, orbital hybridization, spin density, HOMO and LUMO energy for 4a4z-O, 5a5z-O and 6a6z-O graphene oxyradicals are discussed. The 4a4z-z2, 5a5z-z3 and 6a6z-z3 are the most stable structure in their individual graphene oxyradicals systems and the corresponding C=O bond length is about 0.1231 nm. This shows that the structure with O-bonding to central positions of zigzag edges is the most stable one indicating its “safe harbor” status. Meanwhile, spin density changes obviously after O-bonding to zigzag edge of graphene. As the presumptive outer effects, folding along an axis at z3 position would deprive the “safe harbor” status with O-bonding to zigzag edge. This inspires the exploration of new ways in absorbing or storage energy behavior and intermediate of combustion can be understood better.