Visualization of Tight‐Binding Calculations–The Electronic Structure and Electron Localization of the Si(100) Surface

Abstract

Abstract:The advantage of computer graphics in the visualization of tight-binding calculations is highlighted in a model study of the reconstruction of the Si(100) surface. Three different surface modelsthe unreconstructed surface Si(lO0)-(1 x l ) , and symmetric and asymmetric pairing of surface atoms Si (100)

Ba3Ge4: Polymerization of Zintl Anions in the Solid and Bond Stretching Isomerism

“…c) For the polymeric Ge 6À 4 in a-Ba 3 Ge 4 ; the general ELF distribution is again similar, but instead of the long intramolecular bond, a localization with two maxima between the three-valent Ge atoms occurs. d ± f) The corresponding partial densities (PDEN [28] ) for states near to the Fermi level for the structural parts in (a ± c) show increasing p orbital contributions from (d) to (f) on the (3b) Ge atoms. g ± i) Comparison of the ELF from EH and LMTO calculations in two-dimensional sections through the intramolecular (red arrow) and intermolecular bond (white arrow) in the polymer chain of b-Ba 3 Ge 4 .…”

The role of non-bonding electron pairs in intermetallic compounds

“…5c. 20 An isosurface of the electron density calculated from the flat bands at E F within the energy region indicated by the red background in Fig. 5a, adopts the shape of four sp 3 -orbital type areas.…”

CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space

“…Later the ED analysis was successfully combined with the topological analysis of the electron localizability indicator . However, the use of such methodologies in solids surfaces and surface‐adsorbate systems remains scarce …”

“…[2][3][4][5] However,t he use of such methodologies in solids surfaces and surface-adsorbate systemsremains scarce. [19][20][21][22][23] While elemental metals or substitutionala lloys lack strongly localized covalentb onds and significant charge transfer between the atoms,i ntermetallic compounds presentb oth effects, leading to peculiar combinationsofc rystal and electronic structure [24] with localized valence states on the surface, which are decisive for the adsorption properties.T hus, intermetallic compounds fill the gap between alloys and the chalcogenides by combining covalent and ionic bonding with metallic conductivity.T his combination,t ogether with their rich structural chemistry,m akes them av ery versatile class of compounds for heterogeneous catalysis. [25] The isolated Pd atoms in the crystal structure render the intermetallic compound GaPd [26] (B enantiomer,s pace group P2 1 3) in an excellent catalyst for semi-hydrogenation of CC bonds.…”