论文标题
Cyclo [18]碳及其硝酸硼类似物中的非平衡稳态电导率
Non-equilibrium Steady State Conductivity in Cyclo[18]carbon and Its Boron Nitride Analogue
论文作者
论文摘要
最近首次合成了环形碳同素同质量，在这类分子中重振了理论兴趣。这些分子的双$π$结构允许新型电子性质的可能性。在这项工作中，我们使用降低的密度矩阵理论来研究Cyclo [18]碳及其氮化硼类似物的电子结构和电导率，B \ TextSubscript {9} n \ TextSubscript {9}。变异2RDM方法复制了Cyclo [18]碳的实验多层几何形状。我们使用Hartree-Fock分子轨道和能量使用电流约束的1-电子降低密度矩阵（1-RDM）理论来计算两种情况下的分子电导：（1）分子平面和（2）分子环的电导在分子环的平面中，作为通过磁场通过分子中心的磁场驱动的。平面电导率大于环周围的电导率，但是Cyclo [18]碳比B \ textSubscript {9} n \ textSubscript {9}的电导率略高于平面和环内传导。每个分子轨道的计算电导性提供了有关轨道如何 - 它们的能量和密度 - 驱动传导的见解。
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $π$ structure of these molecules allows for the possibility of novel electronic properties. In this work we use reduced density matrix theory to study the electronic structure and conductivity of cyclo[18]carbon and its boron nitride analogue, B\textsubscript{9}N\textsubscript{9}. The variational 2RDM method replicates the experimental polyynic geometry of cyclo[18]carbon. We use a current-constrained 1-electron reduced density matrix (1-RDM) theory with Hartree-Fock molecular orbitals and energies to compute the molecular conductance in two cases: (1) conductance in the plane of the molecule and (2) conductance around the molecular ring as potentially driven by a magnetic field through the molecule's center. In-plane conductance is greater than conductance around the ring, but cyclo[18]carbon is slightly more conductive than B\textsubscript{9}N\textsubscript{9} for both in-the-plane and in-the-ring conduction. The computed conductance per molecular orbital provides insight into how the orbitals---their energies and densities---drive the conduction.
