论文标题
石墨烯上的Clar的Goblet：碳氢化合物异质结构中的现场调制电荷转移
Clar's goblet on graphene: field modulated charge transfer in a hydrocarbon heterostructure
论文作者
论文摘要
在某些构型中，苯环结构分子的芳族特性允许未配对的反应价电子（称为自由基）。 Clar的杯状是这样的分子。这些纳米摄影菌具有均匀的未配对的自由基，是拓扑沮丧的碳氢化合物，其中PI键 - 键网的网络和边缘的拓扑会引起磁性。因此，Clar的杯子被重视，因为前瞻性量动比特可以在磁状态之间进行调节。使用第一原理DFT，我们证明了吸附对石墨烯 - 杯杯圆杯异质结构中分子和底物的影响。我们研究系统的FM和AFM状态的能量差，并讨论有关最高占用的分子轨道（HOMO）和第二HOMO（HOMO-1）的基本物理和化学机制。我们发现，FM状态下的分子的同型在费米表面，这导致分子状态与狄拉克点附近的石墨烯状态之间的杂交。此外，我们研究了在可变电场下电荷重组和磁性状态的定性变化。观察到从FM到AFM再到FM状态的过渡。
In certain configurations, the aromatic properties of benzene ring structured molecules allow for unpaired, reactive valence electrons (known as radicals). Clar's goblets are such molecules. With an even number of unpaired radicals, these nanographenes are topologically frustrated hydrocarbons in which pi-bonding network and topology of edges give rise to the magnetism. Clar's goblets are therefore valued as prospective qubits provided they can be modulated between magnetic states. Using first principles DFT, we demonstrate the effects of adsorption on both molecule and substrate in a graphene-Clar's goblet heterostructure. We look at the energy difference bewteen FM and AFM states of the system and discuss underlying physical and chemical mechanisms in reference to the highest occupied molecular orbital (HOMO) and second HOMO (HOMO-1). We find that the HOMO of the molecule in the FM state is right at the Fermi surface, which leads to the hybridization between molecular state and the graphene state near the Dirac point. Furthermore, we investigate qualitative changes in charge realignment and magnetic state under variable electric field. Transitions from FM to AFM and back to FM states are observed.
