Supporting on-line material for: Topologically protected conduction state at carbon foam surfaces: An ab-initio study
نویسندگان
چکیده
As a counterpart to results for thin carbon foam slabs in the main manuscript, we present in the following results for thicker carbon foam structures. The optimized structure of sp− and sp−terminated n−honeycomb thick slabs with n = 3, 5, 7 is shown in Fig. S1. The slab surfaces are the same as for the thinner slabs in the main manuscript. Unlike in the thin slabs, sp sites are both at the surface and in the bulk of these thick slabs.
منابع مشابه
Topologically protected conduction state at carbon foam surfaces: an ab initio study.
We report results of ab initio electronic structure and quantum conductance calculations indicating the emergence of conduction at the surface of semiconducting carbon foams. The occurrence of new conduction states is intimately linked to the topology of the surface and not limited to foams of elemental carbon. Our interpretation based on rehybridization theory indicates that conduction in the ...
متن کاملConformational analysis of N- and C-terminally protected tripeptide model glycyl-isoleucine-glycyl: An ab initio and DFT study
An ab initio and density functional theory (DFT) study about conformational analysis of tripeptide model HCO−GLY−L−ILE−GLY−NH2 is presented. The tripeptide was scanned about initial, central, and final residues, separately while for every scanning procedure the two other residues had been kept in the β conformation and side chain (SC) dihedral angles were maintained on the gauche− (g‾) state (χ...
متن کاملAb initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)
The insertion of an olefinic C=C bond into a metal-carbon bond is of potential interest as a preparativeroute to new products and as results of C-C coupling reactions to organic compounds. The allyl compoundsof Mg, react with an olefin by inversion of the allyl group via a six center transition state. These precyclicreactions may be one of the most important classes of organic reactions. The re...
متن کاملAdsorption of Carbon Monoxide on a (6, 6) Armchair Carbon Nanotube: Ab initio Study
Perhaps the more interesting nanostructures with large application potential, from transistors to probes, are carbon nanotubes. One of the most widely uses of these nanostructures are their applications as gas detector, which is an important application in the field se of environmental technologies. The present work studies the adsorption of carbon monoxide on a (6, 6) armchair carbon nanotube ...
متن کاملTheoretical Analysis on the Conformational Features of the HCO—Gly—L—Leu—NH2 Protected Dipeptide Motif: Ab initio and DFT Exploratory
For better understanding of conformational stability of the dipeptide model HCO—Gly—L—Leu—NH2,ab initio and DFT computations at HF/6-31G(4 6-311++G(d,p) and B3LYP/6-31G(d) levels oftheory were carried out. Geometry optimization of the dipeptide within the leucine (Leu) side chainangles (x2 ,x2) resulted in three stable conformations as followings: anti-anti, the most stable one,(Xi = 180°, x2 =...
متن کامل