环[18]碳及其硼氮化物的非平衡稳态电导
Non-equilibrium Steady State Conductivity in Cyclo[18]carbon and Its Boron Nitride Analogue
摘要：
最近首次合成了环状碳同素异形体，重新激发了对这类分子的理论兴趣。这些分子的双重$π$结构允许新的电子性质的可能性。本文采用约化密度矩阵理论研究了环[18]碳及其氮化硼类似物B \textsubscript{9} N \textsubscript{9}的电子结构和导电性。变分2 RDM方法复制了环[18]碳的实验多炔几何结构。我们使用电流约束的单电子约化密度矩阵（1-RDM）理论和Hartree-Fock分子轨道和能量计算了两种情况下的分子电导：（1）分子平面内的电导和（2）分子环周围的电导，这是由通过分子中心的磁场潜在驱动的。面内电导大于环周围的电导，但对于面内和环内导电，环[18]碳的导电性略高于B \textsubscript{9} N \textsubscript{9}。计算出的每个分子轨道的电导提供了对轨道-它们的能量和密度-如何驱动传导的深入了解。
英文摘要：
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.
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