金属吸附原子介导的锯齿形石墨烯纳米粒子的电子和自旋输运性质：QUAMBO-NEGF方法研究
Electronic and spin transport properties of zigzag graphene nanoribbon mediated by metal adatom: A study by QUAMBO-NEGF approach
摘要：
采用基于密度泛函理论的第一性原理紧束缚理论（TB）的准原子最小基轨道（QUAMBO）方法，结合非平衡格林函数，研究了锯齿形石墨烯纳米颗粒（ZGNR）的结构和电子性质，包括形变、磁矩、Mulliken布居、键级和电子输运性质.对于电子输运，在费米能级以下，由于Co吸附原子的磁性作用，电子输运受到强烈的抑制，且与自旋相关;而在费米能级以上，电子输运略有畸变，且与自旋无关。由于QUAMBOS-TB参数具有局域环境依赖性，我们采用分治法构造了ZGNR铅和空心位置吸附Co原子的ZGNR的QUAMBOS-TB参数，较好地再现了电子的传输行为.我们的QUAMBO-NEGF方法是一种新的和有前途的大规模系统中的电子输运的方法。
英文摘要：
Structural and electronic properties, including deformation, magnetic moment, Mulliken population, bond order as well as electronic transport properties, of zigzag graphene nanoribbon (ZGNR) with Co adatom on hollow site are investigated by quasi-atomic minimal basis orbits (QUAMBOs), a first-principles tight binding (TB) scheme based on density functional theory (DFT), combined with non-equilibrium Green's function. As for electronic transport, below Fermi level the transmission is strongly suppressed and spin-dependent as a result of magnetism by Co adatom adsorption, while above Fermi level the transmission is slightly distorted and spin-independent. Due to local environment dependence of QUAMBOs-TB parameters, we construct QUAMBOs-TB parameters of ZGNR lead and ZGNR with Co adatom on the hollow center site by divide-and-conquer approach, and well reproduce the electronic transmission behavior. Our QUAMBO-NEGF method is a new and promising way for electronic transport in large-scale system.
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