We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like atoms providing a set of energy states for the electron tunneling. To avoid difficulties inevitably arising when advanced computational techniques are employed to study inelastic electron transport through multilevel bridges, we propose and develop a semiphenomenological approach. The latter is based on the Buttiker's dephasing model within the scattering matrix formalism. The advantage of the proposed approach is that it allows to analytically study various inelastic effects on the conduction through molecular junctions including multilevel bridges. Here, we apply this approach to describe features associated with electron energy transfer to vibrational phonons which appear in the inelastic tunneling spectra of electrons. In the particular case of a single level bridge our results agree with those obtained by self-consitent calculations carried out within the nonequilibrium Green's functions method validating the usefulness of the suggested approach.
Vibrational assignments and line shapes in inelastic tunnelling spectroscopy: H on Cu(100)
计算研究了扫描隧道显微镜（STM）结中单个氢原子在Cu（100）面上两个振动模的非弹性电子隧道谱（IETS）。本研究在密度泛函理论计算和STM-IETS的Lorente-Escherson理论的框架内解决了IETS中观察到的峰的振动分配和线形的关键问题。我们认为，在STM-IETS中只观察到一个单一的宽峰[L. J. Lauhon和W. Ho，Phys. Rev. Lett. 85，4566（2000）]不是由两种模式之一的非弹性和弹性振动贡献之间的任何对称限制或任何抵消引起的，而是由于由相当大的仪器加宽和模式之间窄的振动能量分离引起的两种模式的贡献的强烈重叠叠加。特别是，我们发现，这种扩大和大的不对称性的振动线的形状引起大量的表观振动能量的变化的两个模式，并减少其表观能量分离。
Non-equilibrium Effects in Vibrational Modes Pumped by Inelastic Tunneling
State Key Laboratory of Micro-nano Engineering Science, Tsung-Dao Lee Institute & School of Physics and Astronomy, Shanghai Jiao Tong University（上海交通大学物理与天文学院、李政道研究所微纳工程科学国家重点实验室）；SUPA, School of Physics and Astronomy, University of St Andrews（圣安德鲁斯大学物理与天文学院）；Department of Physics, King’s College London（伦敦国王学院物理系）；Max Planck Institute for Chemical Physics of Solids（马克斯·普朗克固体化学物理研究所）；Physikalisches Institut, Universität Bonn（波恩大学物理研究所）
Inelastic effects in molecular junctions in the Coulomb and Kondo regimes: Nonequilibrium equation-of-motion approach
在一个简单的非平衡运动方程（EOM）的方法被认为是在库仑阻塞和近藤制度的电子输运通过分子结的非弹性效应。该方案是自洽的，并且可以定性地再现库仑阻塞中振动特征的主要实验观察[H.Park et al.，Nature 407，57（2000）]和Kondo [L. H. Yu等人，物理修订信函93，266802（2004）]制度。考虑类似于Meir等人的平衡EOM方法[Phys. Rev. Lett. 66，3048（1991）;同上，70，2601（1993）]用于Keldysh等值线以说明结的非平衡性质，并且通过适当的Franck-Condon（FC）因子进行修整以说明振动特征。Meir等人的平衡EOM方案的结果在适当的限度内重现。
Ab initio lattice dynamics simulations and inelastic neutron scattering spectra for studying phonons in BaFe2As2: Effect of structural phase transition, structural relaxation and magnetic ordering
Solid-like to Liquid-like Behavior of Cu Diffusion in Superionic Cu2X (X=S, Se): An Inelastic Neutron Scattering and Ab-Initio Molecular Dynamics Investigation
