【摘 要】
：
Electron transport properties of an azulene-like dipole molecule anchored with carbon atomic chains sandwiched between two graphene nanoribbon (GNR) electrodes are theoretically investigated at ab ini
【机 构】
：
College of Physics and Electronics,Shandong Normal University,Jinan 250014,China
【出 处】
：
第十八届全国原子与分子物理学术会议
论文部分内容阅读
Electron transport properties of an azulene-like dipole molecule anchored with carbon atomic chains sandwiched between two graphene nanoribbon (GNR) electrodes are theoretically investigated at ab initio level.The molecular junctions are constructed with a strategy of modulating symmetry of Bloch wave functions.[1,2]The chemical doping in an armchair-edged GNR is shown to play a significant role in determining the conductance behavior and rectifying performance of the molecular junctions.
其他文献
Heavy particle collisions have been a significant process in the fields of laboratory and astrophysical plasma environments,where the electron density and temperature are relatively low[1].For the rel
We successfully realised plasmon-driven selective reduction reactions of 2-amino-5-nitrobenzenethiol (2A-5-NBT) to 3,3-dimercapto-4,4-diaminoazobenzene,an azobenzene derivative,using surface-enhanced
A new global potential energy surface (PES) is obtained for the ground electronic state of LiH2 system based on high-level energies.The energy points are calculated at the multireference configuration
The time-dependent wave packet (TDWP) and quasiclassical trajectory (QCT) calculations are carried out for the Au (2S) + HD (X1Σ+g) reaction.The reaction probabilities,integral cross sections (ICSs) a
甲烷是最简单的烃,由一个碳和四个氢原子组成的正四面体结构,在实验室研究电子作用下甲烷分子离子的库伦爆炸过程对于理解甲烷的激发态结构、分子动力学过程具有重要意义.此外甲烷也是磁约束核聚变装置中重要的杂质分子,研究甲烷在电子作用下的电离解离过程可以为磁约束核聚变中的等离子体模拟提供原子分子数据.
The entire 12 Λ-S electronic states of GeC1+ cation are calculated with high-level ab initio electronic structure internally contracted multi-reference configuration interaction plus Davidson correcti
The macroscopic polarization response of an ensemble of molecules subject to a sequence of three laser pulses is discussed and analyzed as a computational model for implementing in parallel the spectr
由于原子系综中的拉曼散射过程,会产生强度和相位关联的原子自旋激发和Stokes光场.我们利用原子系综的拉曼散射过程来代替传统的干涉仪中的光束分束器实现了一种新型的光和原子非线性干涉仪.这是一种全新的干涉仪,这个干涉仪的两个臂分别是光和原子,不同于传统的干涉仪的两臂是全光或者全原子.我们观察到,这种干涉仪不仅可以感受光场的相位变化,也可以利用原子自旋激发来感受外界的磁场引起的相位变化,它是对原子内态
Recently,the third molecular bonding mechanism,i.e.,perpendicular paramagnetic bonding besides the covalent bond and the ionic bond,is found through the investigation on the triplet state with ungerad
温稠密等离子体是介于稀薄等离子体与超稠密完全简并等离子体之间的一种过渡态,广泛存在于惯性约束聚变、天体物理等高能量密度系统中.由于温稠密等离子体具有关联效应强与部分简并的特点,开展准确的理论模型描述和实验研究非常困难.