Laboratory for Nanoscience and Nanotechnology Research & Advanced Materials Department, IPICYT, Camino a la Presa San José 2055, San Luis Potosi, Mexico.
ACS Nano. 2009 Nov 24;3(11):3606-12. doi: 10.1021/nn900614x.
We present a class of intramolecular graphene heterojunctions and use first-principles density functional calculations to describe their electronic, magnetic, and transport properties. The hybrid graphene and hybrid graphene nanoribbons have both armchair and zigzag features that are separated by an interface made up of pentagonal and heptagonal carbon rings. Contrary to conventional graphene sheets, the computed electronic density of states indicates that all hybrid graphene and nanoribbon systems are metallic. Hybrid nanoribbons are found to exhibit a remarkable width-dependent magnetic behavior and behave as spin polarized conductors.
我们提出了一类分子内石墨烯杂化结,并利用第一性原理密度泛函计算来描述它们的电子、磁性和输运性质。这些杂化石墨烯和杂化石墨烯纳米带具有扶手椅和锯齿形特征,它们由由五边形和七边形碳环组成的界面隔开。与传统的石墨烯片不同,计算出的电子态密度表明所有的杂化石墨烯和纳米带系统都是金属的。我们发现,杂化纳米带表现出显著的宽度依赖的磁性行为,并表现为自旋极化导体。