Similar Search Results

HYDROGEN ADSORPTION ON β-TiAl (001) AND Ni/TiAl (001) SURFACES

MUBARAK, A. A. KARIM; ALELAIMI, MAHMOUD - In: Surface Review and Letters (SRL) 21 (2014) 03, pp. 1450034-1

variant termination of TiAl (001) and Ni/TiAl (001) surfaces with and without hydrogen atoms. The calculations have been … the variant termination of TiAl (001) surface is performed. The adsorption energy of hydrogen on Ti is more energetic than …

Persistent link: https://www.econbiz.de/10011011153

THE ELECTRONIC AND MAGNETIC STRUCTURES OF TMAl5H12 SYSTEMS

MUBARAK, A. A. - In: Surface Review and Letters (SRL) 20 (2013) 03, pp. 1350025-1

) in the TMAl5H12 (TM = Ti, V, Fe, Co and Ni). Hydrogen atoms are found to prefer the tetrahedral sites in the fcc Al bulk …

Persistent link: https://www.econbiz.de/10011011178

H2 INTERACTION WITH BIMETALLIC DIMERS SUPPORTED ON THE MgO(100) SURFACE: A DFT CLUSTER MODEL STUDY

MATCZAK, PIOTR - In: Surface Review and Letters (SRL) 19 (2012) 04, pp. 1250035-1

The interaction between the H2 molecule and the PdAg, PdAu, PtAg and PtAu bimetallic dimers deposited on the MgO(100) surface is investigated using density functional theory (DFT). The bimetallic dimers, whose molecular axes are considered to be perpendicular to the support surface, are adsorbed...

Persistent link: https://www.econbiz.de/10011011181

THE DIRECT INVERSION OF HELIUM ATOM SCATTERING (HAS) DIFFRACTION SPECTRA

SHUTTLEWORTH, I. G. - In: Surface Review and Letters (SRL) 19 (2012) 01, pp. 1250008-1

An algorithm that provides direct, efficient ND polynomial factorization is presented to solve the numerical issues that arise during the direct inversion of helium atom scattering (HAS) diffraction spectra. For an n-variate polynomial the algorithm directly deflates the polynomial to n-single...

Persistent link: https://www.econbiz.de/10011011196

CALCULATIONS OF HYDROGEN DIFFUSION IN THE Ti(0001)–(1 × 1) SURFACE BY FIRST PRINCIPLES

GUO, J. X.; GUAN, L.; GENG, B.; LI, Q.; ZHAO, Q. X.; … - In: Surface Review and Letters (SRL) 16 (2009) 06, pp. 905-908

based on generalized gradient approximation (GGA). The energy barriers for the hydrogen atom diffusion in different … of a hydrogen atom in the Ti(0001) outer-layer goes through tetrahedral sites. …

Persistent link: https://www.econbiz.de/10008463992

MICROSCOPIC MODEL OF ASSOCIATIVE DESORPTION FOR HYDROGEN ON Mo(110)

YAKOVKIN, I. N.; OSOVSKII, V. D.; PETROVA, N. V.; … - In: Surface Review and Letters (SRL) 13 (2006) 04, pp. 375-386

Adsorbed hydrogen layers on the Mo(110) surface have been investigated both experimentally by temperature programmed … microscopic model of the associative hydrogen desorption, which explains essential features of the process. In this model, the … process of hydrogen desorption can be described as association of hydrogen atoms on the surface, but molecular formation is …

Persistent link: https://www.econbiz.de/10004971822

THE SATURATED (3 × 3)-H/Cu(111) SYSTEM: A STRUCTURAL STUDY USING MEDIUM-ENERGY ION SCATTERING AND HELIUM ATOM SCATTERING

SHUTTLEWORTH, I. G. - In: Surface Review and Letters (SRL) 14 (2007) 06, pp. 1191-1198

The adsorption of atomic hydrogen on Cu(111) has been studied using the techniques of helium atom scattering (HAS) and … reconstruction of the Cu substrate exists along the high symmetry directions of the surface. The HAS hydrogen cross-section for H …

Persistent link: https://www.econbiz.de/10004971840

ANALYSIS OF THE (3 × 3)-H/Cu(111) SYSTEM USING EIKONAL-LEVEL HELIUM ATOM SCATTERING SIMULATIONS

SHUTTLEWORTH, I. G. - In: Surface Review and Letters (SRL) 14 (2007) 06, pp. 1089-1093

The saturated (3 × 3)-H/Cu(111) system has been investigated by Eikonal-level helium atom scattering (HAS) simulations of previously reported HAS diffraction images. Basing the investigation on an unreconstructed single-domain structure with H atoms occupying three-fold hollow adsorption sites,...

Persistent link: https://www.econbiz.de/10004977516

HYDROGEN ADSORPTION AND DIFFUSION ON A Pt(111) CLUSTER

MARCHETTI, J. M.; GONZÁLEZ, E.; JASEN, P.; BRIZUELA, G.; … - In: Surface Review and Letters (SRL) 15 (2008) 03, pp. 319-327

The interaction of hydrogen with a platinum (111) cluster using the atom superposition and electron delocalization … effect of hydrogen on this metal substrate was studied by the analysis of density of states and crystal orbital overlap …

Persistent link: https://www.econbiz.de/10005047084

COMPARATIVE STUDY OF Fe–C–H INTERACTION NEAR LINE AND POINT DEFECTS IN IRON STRUCTURES

SIMONETTI, S.; BRIZUELA, G.; JUAN, A. - In: Surface Review and Letters (SRL) 15 (2008) 03, pp. 221-226

of H in a way that reduces the hydrogen Fe–Fe bonds weakening. …

Persistent link: https://www.econbiz.de/10005050584