Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties
Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties
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分子氧在掺杂石墨烯上的吸附：原子、电子和磁特性
DOI：
10.1103/physrevb.81.165414
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发表时间：
2010-04-15
影响因子：
3.7
通讯作者：
Yuan, Jianmin
中科院分区：
文献类型：
--
作者：
Dai, Jiayu;Yuan, Jianmin
采用密度泛函理论研究了分子氧在B、N、Al、Si、P、Cr和Mn掺杂的石墨烯上的吸附，以阐明O-2是否可以改变掺杂石墨烯用于气体传感器、电子和自旋电子器件的可能性。O-2被物理吸附在B和N掺杂的石墨烯上，具有小的吸附能和远离石墨烯平面的距离，表明不会发生氧化;在Al、Si、P、Cr和Mn掺杂的石墨烯上观察到化学吸附。X-C（X代表掺杂剂）相对于C-C键的较大键长所引起的局部曲率在这种化学吸附中起着非常重要的作用。O-2的化学吸附引起掺杂石墨烯的电子结构和局域自旋极化的剧烈变化，特别是O-2在Cr掺杂石墨烯上的化学吸附是反铁磁性的。电子态密度分析表明，氧与掺杂剂杂化的贡献主要来自p或d轨道。此外，自旋密度表明，磁化主要位于周围的掺杂原子，这可能是负责近藤效应。这些特殊的性质为石墨烯工程领域中控制电子性质和自旋极化提供了一个很好的选择。
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.