The weak π - π interaction originated resonant tunneling and fast switching in the carbon based electronic devices
negative differential resistance(NDR)：
Kondo effect：Y. S. Fu, S. H. Ji, X. Chen, X. C. Ma, R. Wu, C. C. Wang, W. H. Duan, X. H. Qiu, B. Sun, P. Zhang, J. F. Jia, and Q. K. Xue,
Phys. Rev. Lett. 99, 256601 (2007)
single-walled carbon nanotubes (SWCNTs):
Laudauer formula:
It is well known that the more stable the molecule, the harder to rearrange its electron density.
It is well known that if the transferred charge is less than e, it only makes the HOMO moving up.
peak valley ratio (PVR):
Electronic transport properties of a molecular switch with carbon nanotube electrodes: A first-principles study
single-walled carbon nanotubes
Recently, another mechanism for optical switching, photoinduced hydrogen transfer within the molecular bridge when contacted by gold electrodes, has been proposed. In contrast to most other mechanisms suggested previously to realize an optical molecular switch, this new mechanism has the advantage that the overall length and thus the molecule–electrode binding geometry of the junction in not changed significantly
armchair structure:锯齿形边缘结构
Perdew–Zunger local-density approximation (LDA.PZ)
double-zeta plus polarization (DZP)
single-zeta (SZ) basis set is used and a mesh cutoff is set to be 150 Ry to save computational time.这里的150Ry是一个比较常用的数值
effective conjugation length (ECL)：有效的共轭长度
tautomers：互变异构体
HLG ：the gap between HOMO and LUMO
分子旋转对分子器件电子输运性质的影响
分子器件的结构是决定其电子输运性质的重要因素之一
3 × 3的金(111)面电极 这个是一种很常用的电极形式。
分子器件的透射系数不仅取决于分子轨道的数目和分子轨道相对费米能级的排布，还强烈地
依赖分子轨道的电子态。
MPSH 是系统的自洽哈密顿量在分子上的投影，与自由分子的哈密顿量相比，它包含了左右电极对分子轨道的影响。
Effect of molecular conformations on the electronic transport in oxygen-substituted alkanethiol molecular junctions
hybrid states 混杂态
alkanethiols 烷硫醇
oligoethers 低聚物
helical conformations 螺旋构像
heteroatoms 杂原子
methylene 亚甲基
Here, we theoretically study the electronic transport proper�ties of thiol-terminated oligoether junctions employing the non-equilibrium Green’s function formalism combined with density functional theory (the NEGF+DFT approach), especially focusing on the influence of the molecular con�formation of oligoethers on the conductance decay against the molecular length.
double-zeta plus polarization (DZP) basis set
single�zeta plus polarization (SZP)
generalized gradient approximation(GGA)
Perdew�Burke-Ernzerhof (PBE) formulation
Geometry optimization is performed by standard conjugate gradient until all the atomic forces are smaller than 0.03 eV Å
