Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties

作者：Dai, Jiayu^*; Yuan, Jianmin

来源：Physical Review B, 2010, 81(16): 165414.

DOI：10.1103/PhysRevB.81.165414

Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density-functional theory in order to clarify if O(2) can change the possibility of using doped graphene for gas sensors, electronic, and spintronic devices. O(2) is physisorbed on B-, and N- doped graphene with small adsorption energy and long distance from the graphene plane, indicating the oxidation will not happen; chemisorption is observed on Al-, Si-, P-, Cr- and Mn-doped graphene. The local curvature caused by the large bond length of X-C (X represents the dopants) relative to C-C bond plays a very important role in this chemisorption. The chemisorption of O(2) induces dramatic changes of electronic structures and localized spin polarization of doped graphene, and in particular, chemisorption of O(2) on Cr- doped graphene is antiferromagnetic. The analysis of electronic density of states shows the contribution of the hybridization between O and dopants is mainly from the p or d orbitals. Furthermore, spin density shows that the magnetization locates mainly around the doped atoms, which may be responsible for the Kondo effect. These special properties supply a good choice to control the electronic properties and spin polarization in the field of graphene engineering.

• 出版日期2010-4-15
• 单位中国人民解放军国防科学技术大学