In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

The insulator characteristic of hexagonal boron nitride limits its applications in microelectronics. In this paper, the fluorinated hexagonal boron nitride nanosheets were prepared by doping fluorine into the boron nitride nanosheets exfoliated from the bulk boron nitride in isopropanol via a facile chemical solution method with fluoboric acid; interestingly, these boron nitride nanosheets demo...

Tunable spin transport in nanodevices is highly desirable to spintronics. Here, we predict existence of quantum spin Hall effects and tunable spin transport in As-graphane, based on first-principle density functional theory and tight binding calculations. Monolayer As-graphane is constituted by using As adsorbing on graphane with honeycomb H vacancies. Owing to the surface strain, monolayer As-...

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

This article describes the synthesis and characterization of ZnO nanoring embedded graphene nanoribbons. Patterned holes (mesopore dia.) in graphene nanoribbons are chemically generated, leading to a high density of the edge planes. These planes carry negatively charged surface groups (like -COOH and -OH) and therefore anchor the metal ions in a cordial fashion forming a string of metal ions al...

We have demonstrated that solutions of 3,5-bis-(5-hexylcarbamoylpentyloxy)-benzoic acid decyl ester (BHPB-10) can form metastable nanostructures on solid substrates and in the bulk. BHPB-10 is an achiral molecule involving several distinct, strongly interacting groups (SIGs), one aromatic-ester ring and two amide groups per molecule. Specific solvents affect the interactions between particular ...

Embedding non-hexagonal rings into sp2-hybridized carbon networks is considered a promising strategy to enrich the family of low-dimensional graphenic structures. However, non-hexagonal rings are energetically unstable compared to the hexagonal counterparts, making it challenging to embed non-hexagonal rings into carbon-based nanostructures in a controllable manner. Here, we report an on-surfac...

Charge transport through two sets of symmetric graphene nanoribbons with zigzag shaped edges in a two-terminal device has been investigated, using density functional theory combined with the non-equilibrium Green's function method. The conductance has been explored as a function of nanoribbon length, bias voltage, and the strength of terminal coupling. The set of narrower nanoribbons, in the fo...

Carbon nanotubes (CNTs) act as efficient nanoreactors, templating the assembly of sulfur-terminated graphene nanoribbons (S-GNRs) with different sizes, structures, and conformations. Spontaneous formation of nanoribbons from small sulfur-containing molecules is efficiently triggered by heat treatment or by an 80 keV electron beam. S-GNRs form readily in CNTs with internal diameters between 1 an...