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Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111).

• Neugebauer, Scheffler
• Physical review. B, Condensed matter
• 1992

We present total-energy, force, and electronic-structure calculations for Na and K adsorbed in various geometries on an A1(111) surface. The calculations apply density-functional theory together with… (More)

Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001)

• Bonn, Funk, +5 authors Ertl
• Science
• 1999

Heating of a ruthenium surface on which carbon monoxide and atomic oxygen are coadsorbed leads exclusively to desorption of carbon monoxide. In contrast, excitation with femtosecond infrared laser… (More)

GaAs equilibrium crystal shape from first principles.

• G N Moll, Kley, Pehlke, Scheffler
• Physical review. B, Condensed matter
• 1996

Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential… (More)

Effect of the environment on alpha-Al2O3 (0001) surface structures

• Xiaona Wang, Chaka, Scheffler
• Physical review letters
• 2000

We report that calculating the Gibbs free energy of the alpha-Al2O3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining… (More)

Structure and Stability of a High-Coverage (1 x 1) Oxygen Phase on Ru(0001).

• Stampfl, Schwegmann, Over, Scheffler, Ertl
• Physical review letters
• 1996

The formation of chemisorbed O phases on Ru(0001) by exposure to O 2 at low pressures is apparently limited to coveragesQ # 0.5. Using low-energy electron diffraction and density-functional theory we… (More)

Potential-energy surface for H2 dissociation over Pd(100).

• Russell A. Wilke, Scheffler
• Physical review. B, Condensed matter
• 1996

The potential-energy surface ~PES! of dissociative adsorption of H 2 on Pd~100! is investigated using density-functional theory and the full-potential linear augmented plane-wave method. Several… (More)

Theoretical study of O adlayers on Ru(0001).

• Stampfl, Scheffler
• Physical review. B, Condensed matter
• 1996

Recent experiments performed at high gas partial pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of… (More)

GaAs(001) surface under conditions of low As pressure: evidence for a novel surface geometry

• Lee, Joel Adrian Moritz, Scheffler
• Physical review letters
• 2000

Using density-functional theory we identify a new low-energy structure for GaAs(001) in an As-poor environment. The discovered geometry is qualitatively different from the usual surface-dimer based… (More)

Calculated atomic structures and electronic properties of GaP, InP, GaAs, and InAs (110) surfaces.

• Alves, Hebenstreit, Scheffler
• Physical review. B, Condensed matter
• 1991

Theoretical evidence for an optically inducible structural transition of the isolated As antisite in GaAs: Identification and explanation of EL2?

• Dabrowski, Scheffler
• Physical review letters
• 1988

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