The electronic structure of fluorine-doped graphite nanoclusters is calculated by a semi-empirical quantum calculation. We find a local deformation of the graphite nanocluster upon fluorine doping resulting from a change in the electronic structure of the host carbon atoms from sp 2 to sp 3 ...
fluorinemathematicsmoleculesnumericalsTHIS communication describes the results of some very approximate calculations relating to the electronic structure of XeF 2 . The treatment is of the four electrons associated with a framework: F + Xe ++ F + . The various wave functions of the molecule which ...
Electronic structure of H2S, SF2, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides. It is well known that hypervalent molecules are more stable with very electronegative ligands such as fluorine. For example, while SF6 is uniquely stable a... BA Lindquist,DE Woon,TH ...
We investigated the structure and electronic properties of fluorinated ACFs in order to clarify the effects of fluorine-introduced sp 3-carbon sites on the electronic state of the nano-sized π-electron system. The orbital diamagnetism is monotonically reduced with increasing F/C, suggesting that ...
We demonstrate the formation of a coherent interface between a set of functional oxides and fluorine-doped-tin-oxide-based transparent conducting oxide substrate despite the lattice mismatch, owing to dimensional and chemical matching of oxygen sublattices at the interface. Huiting Huang , Jun Wang ...
electronic structurestrain energyfluorine substituted oxiranesfluorine substituted thiiranesThe reaction energies (RE) for the diagonal, the ultradiagonal, and some homodesmotic processes of oxirane, thiirane, and their fluoro derivatives were computed at the B3LYP/6-311++G(3d2f,3p2d) level. The ...
ChemInform Abstract: ELECTRONIC STRUCTURES OF THE (η5‐C5H5)2TIL2 COMPLEXES (L = FLUORINE, CHLORINE, BROMINE, IODINE, AND METHYL)structure (organic substances)No abstract is available for this article.doi:10.1002/chin.198419076M. R. M. BRUCE...
Theoretical or Mathematical/ ab initio calculations aluminium band structure boron bromine chlorine deep levels fluorine hydrogen interstitials iodine lithium potassium rubidium semiconductor doping silicon compounds sodium total energy wide band gap semiconductors/ electronic structures group I elements group VII...
Ultraviolet photoelectron spectra of the YBa_2Cu_3 O_7 crystal have been calculated. Our results are compared with experiment. Effects of fluorine and nitrogen substitutions to high-T_{c } superconductors are investigated by studying the electronic structure of Ba_4Cu _2O_6N and Ba_4Cu_2O ...
Depositing textured functional materials on transparent conducting oxides remains a challenge. We demonstrate the formation of a coherent interface between a set of functional oxides and fluorine-doped-tin-oxide-based transparent conducting oxide substrate despite the lattice mismatch, owing to dimensional ...