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:鋸齒形邊緣結(jié)構(gòu)
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.這里的150Ry是一個比較常用的數(shù)值
effective conjugation length (ECL)：有效的共軛長度
tautomers：互變異構(gòu)體
HLG ：the gap between HOMO and LUMO
分子旋轉(zhuǎn)對分子器件電子輸運性質(zhì)的影響
分子器件的結(jié)構(gòu)是決定其電子輸運性質(zhì)的重要因素之一
3 × 3的金(111)面電極 這個是一種很常用的電極形式。
分子器件的透射系數(shù)不僅取決于分子軌道的數(shù)目和分子軌道相對費米能級的排布，還強烈地
依賴分子軌道的電子態(tài)礁芦。
MPSH 是系統(tǒng)的自洽哈密頓量在分子上的投影磕瓷，與自由分子的哈密頓量相比，它包含了左右電極對分子軌道的影響。
Effect of molecular conformations on the electronic transport in oxygen-substituted alkanethiol molecular junctions
hybrid states 混雜態(tài)
alkanethiols?烷硫醇
oligoethers 低聚物
helical conformations 螺旋構(gòu)像
heteroatoms 雜原子
methylene 亞甲基
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 ?
