Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5423980 | Surface Science | 2010 | 7 Pages |
Abstract
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(1Â 0Â 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sergei Manzhos, Koichi Yamashita,