The binding energy of chemically adsorbed hydrogen atoms on boron nitride nanotube (3,3) was studied within

density functional theory (DFT). Results show that electronic properties of boron nitride nanotube are strongly...

diffraction analysis. For consideration of the

geometrical parameters, vibrational spectra and electronic properties, the various levels of

theory have been utilized[1, 2]...

We examined here the problem of electronic conduction between two metallic

leads via a DNA molecule. The formal analysis is accomplished through the use of

T-matrix formalism of scattering theory and Löwdin's ...

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Also electronic properties of protonated form have been investigated for [AlIII(OH)6Mo6O18]3− with the other title anions which suggested the [(X(OH)6)n−@M6O18] general formula to describe the anionic subunit X(OH)6 surrounded by M6O18 neutral ring....

the differences between the experimental [5] and ‎theoretical data. The electronic properties of these structures were studied based on the natural ‎bond orbital (NBO) analysis. The vibrational frequencies and infrared intensities of title ‎complexes were...

One of the most important problems in molecular electronics is to understand the contact resistance of the

molecular coupling to the electrodes.One of the most common methods to attach molecules to external

Abstract

The geometry, IR and Raman spectra and electronic properties of Anderson-type heteropolyanions with main-group high oxidation state heteroatom, [TeVIMo6O24]6−, [IVIIMo6O24]5−, [SbVW6O24]7−, [TeVIW6O24]6− and [IVIIW6O24]5− have been...