An ideal single vacancy can be formed by removing one carbon atom from a hexagonal network. The vacancy is one of the most important defect structures in carbon nanotubes (CNTs). Vacancies can affect the mechanical, chemical, and electronic properties of CNTs. We have systematically investigated...

The region of three-phase contact of a binary fluid system described by a model free energy functional is studied using a mean-field density-functional approach. A first order wetting transition is induced by varying a parameter that is the controlling field variable in the model. The surface...

Oligomer molecules offer a number of advantages for the study of their photo-physical properties and for the application to optoelectronic devices. We investigated the optical properties of a substituted quinquethiophene by first-principles calculations, determining the absorption and the...

Slow dynamics which shows up in supercooled liquid near the glass transition is discussed on the basis of the discretized version of the dynamical density functional equation which is the mesoscopic kinetic equation put forth recently in an attempt to go beyond the current mode-coupling...