Atomic and electronic structures of fluorinated BN nanotubes: Computational study

Article Abstract:

The atomic and electronic structures of fluorinated BN nanotubes (BNNTs) were investigated by generalized gradient approximation (GGA) density functional theory (DFT). It was found that at low F coverages, F atom prefer to be attached at the B positions as far apart as possible and the adsorption energies at different F coverages are quite close, thus showing that the electronic properties of BNNTs can be engineered by fluorination.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Bismuth, Analysis, Chemical properties

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Origin of the pK(sub a) perturbation of N-terminal cysteine in alpha- and 3(sub 10)-helices: A computational DFT study

Article Abstract:

An experimental and computational document states that helices can influence the pK(sub a) of residues located at the N-terminus, but the real nature of this perturbation remains unclear. The origin of the effect of 3(sub10-) and alpha-polyalanine helices on the pKa of an N-terminal cysteine residue is examined in gas phase as well as in aqueous solution by means of density functional theory.

Aqueous solution reactions

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Comments on 'photoelectron spectroscopic investigation of nitrogen-doped titania nanoparticles"

Article Abstract:

The observed result of N 1s binding energy (BE) at 401.3 eV corresponds to the oxidized nitrogen and indicates a possible Ti-N-O linkage on the surface of N-TiO2 nanoparticles. The possibility of significant atmospheric degradation of the N-TiO2 nanoparticle surface is likely, and the same is demonstrated from the O 1s results.

Protein binding, Titanium compounds

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