Sharif Digital Repository

The van der Walls interaction between a carbon nanotube sheet (CNTS) and a rare gas atom, is studied using both atomistic and continuum approaches. We present analytical expressions for the van der Waals energy of continuous nanotubes interacting with a rare gas atom. It is found that the continuum approach does not properly treat the effect of atomistic configurations on the energy surfaces. The energy barriers are small as compared to the thermal energy, which implies the free motion above the CNTS in heights about one nanometer. In contrast to the energy surface of a graphene sheet, the honeycomb lattice structure in the energy surface of a CNTS is imperceivable. Defects alter the energy... 

Promising properties of boron nitride nanomaterials such as their chemical, thermal, and mechanical stability have made them suitable materials in a various range of applications. However, their low electrical conductivity and wide bandgap, particularly in the case of boron nitride quantum dots (BNQDs), have given rise to severe limitations. Efforts on bandgap engineering through doping and surface functionalization have gained little success due to their high thermodynamic stability and inertness. Herein, we present a novel approach to functionalize BNQDs by hydroxyl, methyl, and amine functional groups aiming to adjust the electronic structure. The successful exfoliation is demonstrated by... 

Moving from two-dimensional hexagonal boron nitride (2D h-BN) flatlands towards their quantum sized zero-dimensional (0D) islands, as the newest member of the h-BN family, has recently opened up novel research areas due to the emergence of unique optical and physicochemical properties, excellent thermal and chemical stability, and desirable biocompatibility. This review elaborates on the fundamental properties of 2D and 0D h-BN nanomaterials and covers the latest progress in the fabrication and applications of BN nanosheets (BNNSs) and quantum dots (BNQDs). Initially, the transformation of properties in h-BN nanomaterials is discussed when moving from the 2D realm towards the 0D quantum... 

Photosynthesis includes capturing sunlight by an assembly of molecules, called chlorophylls, and directing the harvested energy in the form of electronic excitations to the reaction center. Here we report, using real-space density functional theory and time-dependent density functional theory together with GW calculations, the optical and electronic properties of the two main chlorophylls in green plants, namely, chlorophylls a and b. Furthermore, we estimate the dipole and primitive quadrupole electric moments of these molecules. We employ Casida's assignment ansatz to study the absorption spectra of the chlorophylls in the two main red and blue regions at various environments with...