Functionalization of carbon nanotubes with Vaska's complex: A theoretical approach

Article Abstract:

Possible interaction modes for the interaction between unoxidized single-walled carbon nanotubes and Vaska's complex are analyzed by means of theoretical calculations providing a model for the functionalization with electron-rich transition metal compounds. Nanotube end-caps or defective sites on the sidewall show a good propensity to coordination with the inorganic fragment, indicating such site as a suitable coordination centers for a [eta.sup.2] bonding.

Electric properties, Chemical bonds, Nanotubes

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Coordination and haptotropic rearrangement of Cr(CO)3 on (n,0) nanotube sidewalls: a dynamical density functional study

Article Abstract:

The coordination and haptotropic rearrangement of the Cr(CO)3 fragment on the (6,0) carbon nanotube sidewalls is investigated by the static and dynamic density functional theory calculations. An ab initio molecular dynamics simulations has been carried out to characterize the dynamics of the haptotropic rearrangement of Cr(CO)3 on the carbon nanotube sidewalls with the help of the Car-Parrinello (CP) method.

Molecular dynamics, Functional analysis, Properties, Carbon compounds

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Selective functionalization of the Si(100) surface by a bifunctional alkynylamine molecule: Density functional study of the switching adsorption linkage. 2

Article Abstract:

The reaction of the bifunctional organic molecule1-(dimethylamino)-2-propyne (DMAP) on the Si(100) surface is investigated by density functional calculations employing a two-dimer cluster model. A temperature-dependent selective functionalization of the silicon surface by switching the adsorption linkage of DMAP from the amine to alkyne group is suggested.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Alkynes, Usage, Density functionals, Density functional theory, Dimer acids

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