Aluminum-Doping Effects on the Electronic States of Graphene Nanoflake: Diffusion and Hydrogen Storage Mechanism.

Graphene nanoflakes are widely utilized as high-performance molecular devices due to their chemical stability and light weight. In the present study, the interaction of aluminum species with graphene nanoflake (denoted as GR-Al) has been investigated using the density functional theory (DFT) method to elucidate the doping effects of Al metal on the electronic states of GR. The mechanisms of the diffusion of Al on GR surface and the hydrogen storage of GR-Al were also investigated in detail.

Molecular Design of a Reversible Hydrogen Storage Device Composed of the Graphene Nanoflake-Magnesium-H System.

Carbon materials such as graphene nanoflakes (GRs), carbon nanotubes, and fullerene can be widely used for hydrogen storage. In general, metal doping of these materials leads to an increase in their H storage density. In the present study, the binding energies of H to Mg species on GRs, GR-Mg ( = 0-2), were calculated using density functional theory calculations.

Proton Transfer Reaction Rates in Phenol-Ammonia Cluster Cation.

Proton transfer (PT) in an interaction system of a hydroxyl-amino group (OH-NH) plays a crucial role in photoinduced DNA and enzyme damage. A phenol-ammonia cluster is a prototype of an OH-NH interaction and is sometimes used as a DNA model. In the present study, the reaction dynamics of phenol-ammonia cluster cations, [PhOH-(NH)] ( = 1-5), following ionization of the neutral parent clusters, were investigated using a direct ab initio molecular dynamics (AIMD) method.

A direct ab initio molecular dynamics (MD) study on the benzophenone-water 1 : 1 complex.

Direct ab initio molecular dynamics (MD) method has been applied to a benzophenone-water 1 : 1 complex Bp(H(2)O) and free benzophenone (Bp) to elucidate the effects of zero-point energy (ZPE) vibration and temperature on the absorption spectra of Bp(H(2)O). The n-pi transition of free-Bp (S(1) state) was blue-shifted by the interaction with a water molecule, whereas three pi-pi transitions (S(2), S(3) and S(4)) were red-shifted. The effects of the ZPE vibration and temperature of Bp(H(2)O) increased the intensity of the n-pi transition of Bp(H(2)O) and caused broadening of the pi-pi transitions.

TD-DFT calculations of the potential energy curves for the trans-cis photo-isomerization of protonated Schiff base of retinal.

One-dimensional potential energy curves for the isomerization of protonated Schiff base of retinal (PSBR) in bacteriorhodopsin (bR), i.e., isomerization from all-trans- to 13-cis-forms, have been calculated by means of time-dependent density functional theory (TD-DFT) calculations, in order to elucidate the mechanism of initial step in photo-absorption.