Pan Hui, Zhang Yong-Wei, Shenoy Vivek B, Gao Huajian
Institute of High Performance Computing, 1 Fusionopolis Way, 138632, Singapore.
Nanoscale Res Lett. 2011 Jan 19;6(1):97. doi: 10.1186/1556-276X-6-97.
The magnetic properties of metal-functionalized graphitic carbon nitride nanotubes were investigated based on first-principles calculations. The graphitic carbon nitride nanotube can be either ferromagnetic or antiferromagnetic by functionalizing with different metal atoms. The W- and Ti-functionalized nanotubes are ferromagnetic, which are attributed to carrier-mediated interactions because of the coupling between the spin-polarized d and p electrons and the formation of the impurity bands close to the band edges. However, Cr-, Mn-, Co-, and Ni-functionalized nanotubes are antiferromagnetic because of the anti-alignment of the magnetic moments between neighboring metal atoms. The functionalized nanotubes may be used in spintronics and hydrogen storage.
基于第一性原理计算研究了金属功能化石墨相氮化碳纳米管的磁性。通过用不同的金属原子进行功能化，石墨相氮化碳纳米管可以是铁磁性的或反铁磁性的。钨和钛功能化的纳米管是铁磁性的，这归因于自旋极化的d电子和p电子之间的耦合以及靠近能带边缘的杂质带的形成所导致的载流子介导相互作用。然而，铬、锰、钴和镍功能化的纳米管是反铁磁性的，这是由于相邻金属原子之间磁矩的反平行排列。功能化的纳米管可用于自旋电子学和储氢。
