Publications by authors named "Neil A Shenvi"
Article Synopsis
- A model Hamiltonian was developed to analyze how a nitric oxide (NO) molecule interacts with a gold (Au(111)) surface, focusing on its neutral and negative-ion states.
- The Hamiltonian includes diagonal elements for energy surfaces and a variable off-diagonal element that affects the mixing of these states, with parameters obtained from density functional theory calculations.
- The model effectively mirrors experimental results and offers insights into charge transfer, nonadiabatic effects at metal surfaces, and serves as a foundation for further studies in nonadiabatic dynamics.
