first principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (dft) method. computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. all calculations were performed using dmol3 code which is based on dft. the doubl...

Single-walled carbon nanotube ~SWNT! tips have been used to image nanostructures with high resolution. Studies of gold nanocrystal standards showed that SWNT tips provide a significant improvement in lateral resolution with respect to multi-walled nanotube tips and microfabricated Si tips. The nanotube tips were also used to resolve substructure within SWNTs deposited on surfaces. These results...

In the last years carbon nanotubes have attracted increasing attention for their potential applications in the biomedical field as diagnostic and therapeutic nano tools. Here we investigate the antimicrobial activity of different fully characterized carbon nanotube types (single walled, double walled and multi walled) on representative pathogen species: Gram-positive Staphylococcus aureus, Gram...

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

The present work deals with applying the variational iteration method to the problem of the nonlinear vibrations of multiwalled carbon nanotubes embedded in an elastic medium. A multiple-beam model is utilized in which the governing equations of each layer are coupled with those of its adjacent ones via the van der Waals inter layer forces. The amplitude-frequency curves for large-amplitude vib...

The generation process of a double-walled carbon nanotube (DWNT) from a “peapod” was studied by classical molecular dynamics simulation. Starting from a peapod structure, defined by five C60 molecules inside a (10,10) single-walled carbon nanotube (SWNT), polymerized fullerenes, a peanut-like structure and an almost nanotube-like structure were obtained under suitable conditions of temperature ...

We have continued our efforts in the J. R. Macdonald Laboratory directed toward the study of electronic excitations and dynamics in carbon nanotubes excited by femtosecond pump-probe laser pulses generated by the ultra-fast Ti:Sapphire Kansas Light Source, KLS. We use time-of-flight of electrons emitted from carbon nanotubes to deduce the energy and temporal behavior of the electronic states of...

Control over chemical functionalization is a crucial point in the field of nanotechnology. Herein, we present the covalent functionalization of several carbon nanoforms (single-walled carbon nanotubes, double-walled carbon nanotubes, multi-walled carbon nanotubes and carbon nanohorns) by means of diphenyl dichalcogenides. These ones show different reactivity to the nanomaterials and are able to...