A model for the dissociative adsorption of N2O on Cu(100) using a continuous potential energy surface

作者：Manzhos Sergei^*; Yamashita Koichi

来源：Surface Science, 2010, 604(5-6): 555-561.

DOI：10.1016/j.susc.2009.12.025

• Construction and use of effective interatomic interactions
• Molecular dynamics
• Models of surface chemical reactions
• Density functional calculations

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.

• 出版日期2010-3-15