Search Results - subject:"68.43.Bc “Ab initio” calculations of adsorbate structure and reactions"

Adsorption of O on Mo(110) surface from first-principles calculation

Zhou, Y. G.; Zu, X. T.; Nie, J. L.; Gao, F. - In: The European Physical Journal B - Condensed Matter and … 67 (2009) 1, pp. 27-34

Persistent link: https://www.econbiz.de/10009279975

Effect of S adsorption on magnetic Co(0001) surface: a DFT study

Ma, S. H.; Zu, X. T.; Jiao, Z. Y.; Xiao, H. Y. - In: The European Physical Journal B - Condensed Matter and … 61 (2008) 3, pp. 319-324

Extended density functional theory calculations with the spin interpolation formula of Vosko, Wilk, and Nusair (VWN) are employed to study the effect of atomic S adsorption on Co(0001) surface. Besides the site preference for atom S in fcc-hollow site and adsorption geometry structures are in...

Persistent link: https://www.econbiz.de/10009281363

Hydrogen associative desorption from Ru(1010)

Petrova, N. V.; Yakovkin, I. N. - In: The European Physical Journal B - Condensed Matter and … 63 (2008) 1, pp. 17-24

The associative desorption of hydrogen from the Ru(10<InlineEquation ID="Equ1"> <EquationSource Format="TEX">$\bar{1}$</EquationSource> </InlineEquation>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...</equationsource></inlineequation>

Persistent link: https://www.econbiz.de/10009281973