Journal
SURFACE SCIENCE
Volume 604, Issue 5-6, Pages 555-561Publisher
ELSEVIER
DOI: 10.1016/j.susc.2009.12.025
Keywords
Construction and use of effective interatomic interactions; Molecular dynamics; Models of surface chemical reactions; Density functional calculations
Categories
Funding
- Japan Society for the Promotion of Science
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For the first time, a continuous ab initio potential energy surface (PES) taking into account all molecular degrees of freedom is built and used to model the reaction of a polyatomic molecule with a surface. DFT slab calculations are used to sample the configuration space of the system N2O/Cu(1 0 0), and the PES function is built with a method of Manzhos and Carrington [J. Chem. Phys. 127 (2007) 014103] using dimensionality reduction from only 4300 single-point energies. Molecular dynamics simulations are performed on the PES to calculate the probability of dissociative adsorption. (C) 2009 Elsevier B.V. All rights reserved.
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