Novel Reconstruction Mechanism for Dangling-Bond Minimization: Combined Method Surface Structure Determination of SiC(111)-(3×3)

The SiC(111)−(3×3) phase was analyzed by scanning tunneling microscopy (STM), low-energy electron diffraction (LEED) holography, density functional theory (DFT), and conventional LEED. A single adatom per unit cell found in STM acts as a beam splitter for the holographic inversion of discrete LEED spot intensities. The resulting 3D image guides the detailed analyses by LEED and DFT which find a Si tetramer on a twisted Si adlayer with cloverlike rings. This twist model with one dangling bond left per unit cell represents a novel (n×n)-reconstruction mechanism of group-IV (111) surfaces

Total energy differences between SiC polytypes revisited

The total energy differences between various SiC polytypes (3C, 6H, 4H, 2H, 15R and 9R) were calculated using the full-potential linear muffin-tin orbital method using the Perdew-Wang-(91) generalized gradient approximation to the exchange-correlation functional in the density functional method. Numerical convergence versus k-point sampling and basis set completeness are demonstrated to be better than 1 meV/atom. The parameters of several generalized anisotropic next-nearest-neighbor Ising models are extracted and their significance and consequences for epitaxial growth are discussed.Comment: 8 pages, 3 figures, Latex, uses epsfig and revte

The local structure of molecular reaction intermediates at surfaces

A critical review is presented of the results of (experimental) quantitative structural studies of molecular reaction intermediates at surfaces; i.e. molecular species that do not exist naturally in the gas phase and, in most cases, are implicated in surface catalytic processes. A brief review of the main experimental methods that have contributed to this area is followed by a summary of the main results. Investigated species include: carboxylates, RCOO– (particularly formate, but also deprotonated amino acids); methoxy, CH3O–; carbonate, CO3; ethylidyne, CH3C–; NHx and SOx species; cyanide, CN. As far as possible in the limited range of systems studied, a few general trends are identified

Ghost states for separable, norm-conserving, ab initio pseudopotentials

Some years ago Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)] proposed a fully nonlocal form of norm-conserving pseudopotentials. Its application reduces—if compared to other ab initio pseudopotentials—the computational effort to calculate potential matrix elements. However, if the procedure is not applied cautiously, it can destroy important chemical properties of the atoms. In this paper we identify the origin of this problem, and we give a theorem which tells if a ‘‘ghost’’ state occurs below the zero-node state of the atom. We also show how the difficulties can be avoided, i.e., how reliable, fully nonlocal, norm-conserving pseudopotentials can be obtained