Tuning the Magnetism by CO Adsorption in Graphene-Like ZnO with Defect
Tuning the Magnetism by CO Adsorption in Graphene-Like ZnO with Defect
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DOI：
10.7566/jpsj.82.064702
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发表时间：
2013-05
影响因子：
1.7
通讯作者：
Chengxiao Peng;Yuanxu Wang;Guangbiao Zhang;Chao Wang
中科院分区：
文献类型：
--
作者：
Chengxiao Peng;Yuanxu Wang;Guangbiao Zhang;Chao Wang
本文通过第一性原理计算研究了吸附态CO分子对非完美类石墨烯ZnO磁性的影响。结果表明，在未掺杂的ZnO单层膜中引入一个吸附态的CO分子，可以有效地调节其磁性。Zn空位的类石墨烯ZnO表现出铁磁性，而CO分子吸附在不完善的类石墨烯ZnO单分子膜上，电荷空间重新分布和杂化导致铁磁性消失，ZnO单分子膜变得粗糙。当含氧空位的ZnO单分子膜被CO分子吸附后，其磁性由基态转变为磁矩为2μ B的磁性.这种磁性变化归因于CO分子与缺陷ZnO单层膜之间的电荷转移。此外，具有两个氧空位的类石墨烯ZnO被两个不同距离的CO分子吸附时，其基态也是稳定的。
The present work investigates the effect of adsorbate CO molecule on magnetism in the imperfect graphene-like ZnO through first-principles calculations. It is found that the magnetism in an undoped ZnO monolayer with a defect could be effectively tuned just by an adsorbate CO molecule. The graphene-like ZnO with a Zn vacancy shows the ferromagnetism, while a CO molecule is adsorbed on the imperfect graphene-like ZnO monolayer, the charge space redistribution and hybridization result in the ferromagnetism disappearing and the ZnO monolayer becomes nonmagnetic. However, the ZnO monolayer containing an O vacancy transfers from a nonmagnetic state to a magnetic state with 2μ\(_{\text{B}}\) magnetic moment, when the imperfect ZnO monolayer was adsorbed by a CO molecule. This magnetic change is attributed to the charge transfer between CO molecule and the defect ZnO monolayer. In addition, the ground state for the graphene-like ZnO with two oxygen vacancies adsorbed by two CO molecules with various distance alw...