https://doi.org/10.1140/epjb/e2008-00217-7
Hydrogen associative desorption from Ru(1010)
Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev, 03028, Ukraine
Corresponding author: a yakov@iop.kiev.ua
Received:
31
January
2008
Revised:
11
April
2008
Published online:
6
June
2008
The associative desorption of hydrogen from the Ru(10
0) surface has been
studied on the atomic level by means of density-functional calculations with
various exchange-correlation functionals and kinetic Monte Carlo
simulations. The simulations reproduce forming structures of the layers and
main features of TPD spectra for a wide range of hydrogen coverages. In
particular, it has been shown that the decrease of binding energies with
coverage due to lateral repulsion is correlated with the appearance of
low-temperature peaks in the spectra.
PACS: 68.43.Bc – Ab initio calculations of adsorbate structure and reactions / 68.43.Fg – Adsorbate structure / 68.43.Vx – Thermal desorption
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008
