Mg adsorption on Si(001) surface from first principles
نویسندگان
چکیده
منابع مشابه
Mg adsorption on Si„001... surface from first principles
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si~001! surface for 1/4, 1/2, and 1 monolayer ~ML! coverages. For both 1/4 and 1/2 ML coverages it has been found that the most favorable site for the Mg adsorption is the cave site between two dimer rows consistent with the recent e...
متن کاملAdsorption and diffusion of water on graphene from first principles
Jie Ma,1 Angelos Michaelides,2,* Dario Alfè,3 Laurids Schimka,4 Georg Kresse,4 and Enge Wang5,1 1Institute of Physics, Chinese Academy of Sciences, Box 603, Beijing 100190, China 2London Centre for Nanotechnology & Department of Chemistry, University College London, London WC1H 0AJ, UK 3Department of Earth Sciences & Department of Physics and Astronomy & London Centre for Nanotechnology, London...
متن کاملNOx adsorption on Al2O3 and Ag/Al2O3 from first principles
Hydrocarbon (HC) assisted selective catalytic reduction (SCR) is an appealing technology for NOx reduction in oxygen excess. In particular, a catalyst formulation with silver supported on alumina (Ag/Al2O3) has been measured to have high activity for this reaction [1,2]. Although numerous experimental studies have clarified issues concerning the Ag/Al2O3 catalyst, the nature of the active phase...
متن کاملFirst principles study on stability and hydrogen adsorption properties of Mg/Ti interface.
The hydrogenation and stability properties of the Mg/Ti interface are studied by first-principles calculations. The strain of lattice and movement of ions were imposed to search for a stable Mg/Ti interface. The anti-symmetrical configuration was found to be the most stable. The easiest transition pathway from anti-symmetrical to symmetrical configuration may be through the diagonal direction w...
متن کاملFirst principles study of adsorption of O2 on Al surface with hybrid functionals.
Adsorption of O(2) molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of O(2) molecule on the Al(111) surface using hybrid functionals. In contrast to the previous local-density approximation/gradient-corrected approximation, the present calculations with hybrid functionals successfully predict that O(2) molecule can be ab...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.69.125417