Static and dynamical density functional theory calculations have been carried out to investigate the coordination and haptotropic rearrangement of the Cr(CO)(3) fragment on the (6,0) carbon nanotube sidewalls. Geometry optimizations have been performed on the Cr(CO)(3)-(C72H12) complex, pointing out the preferred coordination sites of the metal fragment on the nanotube sidewalls. We find a hole site configuration of the Cr(CO)(3) to be the global energy minimum of the Cr(CO)(3)-(C72H12) system, with a binding energy of 143 kJ mol(-1). The shifting of the Cr(CO)(3) complex between two coordination sites on adjacent hexagonal rings of (6,0) carbon nanotubes has been investigated by means of Car-Parrinello simulations, from which the transition state structure for the haptrotropic rearrangement has been localized and found to be 68 kJ mol(-1) above the global minimum structure.
A Density Functional Study on the Interaction of a Polycyclic Aromatic Molecule and the Silicon (001) Surface
NUNZI, Francesca;SGAMELLOTTI, Antonio
2004
Abstract
Static and dynamical density functional theory calculations have been carried out to investigate the coordination and haptotropic rearrangement of the Cr(CO)(3) fragment on the (6,0) carbon nanotube sidewalls. Geometry optimizations have been performed on the Cr(CO)(3)-(C72H12) complex, pointing out the preferred coordination sites of the metal fragment on the nanotube sidewalls. We find a hole site configuration of the Cr(CO)(3) to be the global energy minimum of the Cr(CO)(3)-(C72H12) system, with a binding energy of 143 kJ mol(-1). The shifting of the Cr(CO)(3) complex between two coordination sites on adjacent hexagonal rings of (6,0) carbon nanotubes has been investigated by means of Car-Parrinello simulations, from which the transition state structure for the haptrotropic rearrangement has been localized and found to be 68 kJ mol(-1) above the global minimum structure.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
