Molecular electronic states near metal surfaces at equilibrium using potential of mean force and numerical renormalization group methods: Hysteresis revisited
Abstract
We investigate equilibrium observables for molecules near metals by employing a potential of mean force (PMF) that takes level broadening into account. Through comparison with exact data, we demonstrate that this PMF approach performs quite well, even for cases where molecule-electrode couplings depend on nuclear position. As an application, we reexamine the possibility of hysteresis effects within the Anderson-Holstein model (i.e., an impurity coupled both to a metal surface and a nuclear oscillator). As compared against the standard mean field approach by Galperin et al. [Nano Lett. 5, 125 (2005)], our PMF approach agrees much better with exact results for average electronic populations both at zero and finite temperature; we find, however, that mean field theory can be very useful for predicting the onset of dynamical instabilities, metastable states, and hysteresis.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 19, 2016
- Source ID
- 10.1063/1.4941848
Entities
People
- Abraham Nitzan
- Joseph E Subotnik
- Wenjie Dou
Organizations
- Air Force Office of Scientific Research
- Tel Aviv University
- University of Pennsylvania