Ultrasharp h-BN Nanocones and the Origin of Their High Mechanical Stiffness and Large Dipole Moment.

We report on experimental synthesis and theoretical studies of ultrasharp BN-nanocones. Using scanning and transmission electron microscopy, the cone-like morphology of synthesized products was confirmed. Theoretical analysis of the dipole moment nature in h-BN nanocones reveals that the moment has contributions from the polarity of B-N bonds and electronic flexoelectric effect associated with a curved h-BN lattice. The latter phenomenon is predicted on the basis of the extension of the theory of flexoelectric effects in the h-BN lattice through establishing universality of the linear dependence of flexoelectric dipole moments on local curvature in various nano- h-BN networks (nanotubes and fullerenes). Our study of the atomic structure response and its polarization under deformation of nanocones with different apex angles shows the advantageous properties of cones with the smallest angles.

Ionic Graphitization of Ultrathin Films of Ionic Compounds.

On the basis of ab initio density functional calculations, we performed a comprehensive investigation of the general graphitization tendency in rocksalt-type structures. In this paper, we determine the critical slab thickness for a range of ionic cubic crystal systems, below which a spontaneous conversion from a cubic to a layered graphitic-like structure occurs. This conversion is driven by surface energy reduction. Using only fundamental parameters of the compounds such as the Allen electronegativity and ionic radius of the metal atom, we also develop an analytical relation to estimate the critical number of layers.

Dislocation dynamics in multiwalled carbon nanotubes at high temperatures.

Dislocation dynamics dictate the mechanical behavior of materials. Dislocations in periodic crystalline materials have been well documented. On the contrary, dislocations in cylindrical carbon nanotubes, particularly in multiwalled carbon nanotubes (MWCNTs), remain almost unexplored. Here we report that a room temperature 1/2<0001> sessile dislocation in a MWCNT becomes highly mobile, as characterized by its glide, climb, and the glide-climb interactions, at temperatures of about 2000 degrees C. The dislocation glide leads to the cross-linking of different shells; dislocation climb creates nanocracks; and the interaction of two 1/2<0001> dislocations creates kinks. We found that dislocation loops act as channels for mass transport. These dislocation dynamics are drastically different from that in conventional periodic crystalline materials due to the cylindrical, highly anisotropic structures of MWCNTs.

Gate-induced switching and negative differential resistance in a single-molecule transistor: emergence of fixed and shifting states with molecular length.

The quantum transport of a gated polythiophene nanodevice is analyzed using density functional theory and nonequilibrium Green's function approach. For this typical molecular field effect transistor, we prove the existence of two main features of electronic components, i.e., negative differential resistance and good switching. Ab initio based explanations of these features are provided by distinguishing fixed and shifting conducting states, which are shown to arise from the interface and functional molecule, respectively. The results show that proper functional molecules can be used in conjunction with metallic electrodes to achieve basic electronics functionality at molecular length scales.