Sharif Digital Repository

In the present work, the interaction of hydrogen molecules with defective graphene structures doped by transition metal (TM) atoms is investigated by using first principles density functional theory (DFT). Defective graphene structures include Stone-Wales (SW), 585 and 555-777 and transition metals include early TMs, i.e. scandium (Sc), titanium (Ti) and vanadium (V). It is found that in comparison with the pristine graphene, presence of defects significantly enhances the metal binding. Among three defects, 585 divacancy leads to the strongest binding between graphene and metal. Hydrogen adsorption is then evaluated by sequential addition of hydrogen molecules to the system. The results... 

A continuum theory is employed to numerically study the equilibrium orientation and defect structures of a circular cylindrical particle with flat ends under a homeotropic anchoring condition in a uniform nematic medium. Different aspect ratios of this colloidal geometry from thin discotic to long rodlike shapes and several colloidal length scales ranging from mesoscale to nanoscale are investigated. We show that the equilibrium state of this colloidal geometry is sensitive to the two geometrical parameters: aspect ratio and length scale of the particle. For a large enough mesoscopic particle, there is a specific asymptotic equilibrium angle associated to each aspect ratio. Upon reducing the...