Goikoetxea I, Juaristi J I, Alducin M, Díez Muiño R
Departamento de Física de Materiales, Facultad de Química, UPV/EHU, Apartado 1072, 20080 San Sebastián, Spain. Centro de Física de Materiales Centro Mixto CSIC-UPV/EHU, Apartado 1072, 20080 San Sebastián, Spain. Donostia International Physics Center DIPC, P Manuel de Lardizabal 4, 20018 San Sebastián, Spain.
J Phys Condens Matter. 2009 Jul 1;21(26):264007. doi: 10.1088/0953-8984/21/26/264007. Epub 2009 Jun 11.
The role of electron-hole pair excitations in the dynamics of N(2) on W(100) and W(110) is evaluated using a theoretical model that accounts for the six-dimensionality of the problem in the whole calculation. The six-dimensional potential energy surface is determined in each case from an extensive grid of energies calculated with density functional theory. Dissipative effects due to electron-hole pair excitations are introduced in the classical dynamics equations through a friction force. Corresponding electron friction coefficients are calculated for each atom in the molecule with density functional theory in a local density approximation. Our results show that electronic friction plays a very minor role in the dissociative dynamics of N(2) in both tungsten faces. A similar conclusion is reached when we calculate the energy lost by the reflecting molecules.
