Structural, electronic and vibrational properties of L-asparagine

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

HIGH PRESSURE BEHAVIOR OF KCl: STRUCTURAL AND ELECTRONIC PROPERTIES

The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...

NBO Analysis of Structural and Electronic Properties in B30N20

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...

Vibrational spectra of the Cu(II) complexes of L-asparagine and L-glutamine.

The infrared and Raman spectra of the copper(II) complexes [Cu(L-asn)2] and [Cu(L-gln)2] (L-asn=L-asparagine; L-gln=L-glutamine), were recorded and analyzed in relation to its structural peculiarities. Some comparisons between the spectra of these complexes and with those of related systems are made. The characteristics of the carboxylate and amide groups of the bonded ligands are discussed in ...

Carbon nanotubes: Vibrational and electronic properties