Current-induced conformational switching in single-molecule junctions

Elste, Florian; Weick, Guillaume; Timm, Carsten; Oppen, Felix von

doi:10.1007/s00339-008-4826-2

Cited by 37 publications

(27 citation statements)

References 39 publications

(54 reference statements)

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“…The derivation of Redfield equation has been well studied and presented in e.g., [14,20,29]. Physically, Born-Markov approximation is the key to reduce the dynamics of the system to a Markovian dynamics.…”

Section: Revisiting the Derivation Of Redfield Equationmentioning

confidence: 99%

“…In the perspective of quantum master equation, which is mostly related to the current work, the quantum master equation in Redfield flavor for Anderson-Holstein model has been derived in [14][15][16]. The semiclassical limit of the Redfield equation, known as the classical master equation (CME), has been considered in [5], which also proposed a numerical method based on surface hopping.…”

Section: Introductionmentioning

confidence: 99%

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Lindblad equation and its semiclassical limit of the Anderson-Holstein model

Cao

2017

Journal of Mathematical Physics

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For multi-level open quantum system, the interaction between different levels could pose challenge to understand the quantum system both analytically and numerically. In this work, we study the approximation of the dynamics of the Anderson-Holstein model, as a model of multi-level open quantum system, byRedfield and Lindblad equations. Both equations have a desirable property that if the density operators for different levels is diagonal initially, they remain to be diagonal for any time. Thanks to this nice property, the semi-classical limit of both Redfield and Lindblad equations could be derived explicitly; the resulting classical master equations share similar structures of transport and hopping terms. The Redfield and Lindblad equations are also compared from the angle of time dependent perturbation theory. * yucao@math.duke.edu † jianfeng@math.duke.edu 2

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Section: Revisiting the Derivation Of Redfield Equationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Lindblad equation and its semiclassical limit of the Anderson-Holstein model

Cao

2017

Journal of Mathematical Physics

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“…The switching occurred during scanning, and in some cases could be induced by pulsing the electric field above a molecule. A linear dependence of the transition rate on the current as well as an exponential distribution of residence times in the individual states is expected for statistically independent one-electron processes [59,60]. Neglecting temperature and lifetime broadening of the inelastic tunneling rate, the transition rate Γ is then approximately proportional to the conductance G and the effective electron-vibron coupling strength λ [56, 61]:…”

Section: Conformational Switching Of Alkyl Chainsmentioning

confidence: 99%

STM study of oligo(phenylene-ethynylene)s

et al. 2015

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A detailed scanning tunneling microscopy (STM) study of two variants of oligo(phenylene ethynylene) (OPE) molecules is presented. These molecules might serve as molecular wires up to ≈ 5 nm in length. Self-assembled arrangements as well as single molecules on a Au(111) surface were analyzed. The molecular orbitals were directly imaged and are compared to density functional theory calculations. Sub-molecular resolution images of both molecules directly display the chemical structure. One of the OPE variants was lifted off the surface by the STM tip to measure the singlemolecule conductance in order to explain previously reported low conduction values. Furthermore, we present a detailed analysis of a tip-induced conformational switching of the hexyl side groups from all-trans to a nonlinear conformation, which was observed for both variants.

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“…3,[11][12][13][14][15][16][17] Several physical mechanisms have been proposed to explain this phenomenon: thermal activation, vibrational heating (for intermediate biases), [18][19][20][21][22] and transition through an electronic excited state with no conformational bistability (for high biases). 23 If the masses involved are not too large (i.e., for a single atom), quantum tunneling is also possible. 24 In this work, we present a systematic study of this switching behavior in the specific system of perylene-3,4,9,10-tetracarboxylic-dianhydride [PTCDA, inset in Fig.…”

Section: Introductionmentioning

confidence: 99%

Dynamical bistability of single-molecule junctions: A combined experimental and theoretical study of PTCDA on Ag(111)

et al. 2011

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The dynamics of a molecular junction consisting of a PTCDA molecule between the tip of a scanning tunneling microscope and a Ag(111) surface have been investigated experimentally and theoretically. Repeated switching of a PTCDA molecule between two conductance states is studied by low-temperature scanning tunneling microscopy for the first time and is found to be dependent on the tip-substrate distance and the applied bias. Using a minimal model Hamiltonian approach combined with density-functional calculations, the switching is shown to be related to the scattering of electrons tunneling through the junction, which progressively excite the relevant chemical bond. Depending on the direction in which the molecule switches, different molecular orbitals are shown to dominate the transport and thus the vibrational heating process. This in turn can dramatically affect the switching rate, leading to nonmonotonic behavior with respect to bias under certain conditions. In this work, rather than simply assuming the density of states to be constant as in previous works, it was modeled by Lorentzians. This allows for the successful description of this nonmonotonic behavior of the switching rate, thus demonstrating the importance of modeling the density of states realistically.

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Current-induced conformational switching in single-molecule junctions

Cited by 37 publications

References 39 publications

Lindblad equation and its semiclassical limit of the Anderson-Holstein model

Lindblad equation and its semiclassical limit of the Anderson-Holstein model

STM study of oligo(phenylene-ethynylene)s

Dynamical bistability of single-molecule junctions: A combined experimental and theoretical study of PTCDA on Ag(111)

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