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首页> 外文期刊>Physical review >Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties
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Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties

机译：分子氧在掺杂石墨烯上的吸附：原子，电子和磁性

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摘要

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; chemi-sorption 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 chemisorp-tion. 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.
机译：使用密度泛函理论从理论上研究了分子氧在B，N，Al，Si，P，Cr和Mn掺杂的石墨烯上的吸附，以阐明O_2是否可以改变将石墨烯用于掺杂的可能性。气体传感器，电子和自旋电子设备。 O_2被物理吸附在B和N掺杂的石墨烯上，具有很小的吸附能并且与石墨烯平面的距离较长，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键长（X表示掺杂剂）相对于C-C键的长键引起的局部曲率在该化学分离中起着非常重要的作用。 O_2的化学吸附引起电子结构的剧烈变化和掺杂石墨烯的局部自旋极化，特别是O_2在Cr掺杂石墨烯上的化学吸附是反铁磁性的。态电子密度的分析表明，O和掺杂剂之间的杂化主要来自p或d轨道。此外，自旋密度表明，磁化主要位于掺杂原子周围，这可能是近藤效应的原因。这些特殊性质为控制石墨烯工程领域的电子性质和自旋极化提供了一个很好的选择。

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