相关论文: Transforming carbon nanotubes by silylation: An ab…

The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…

Metal catalysts supporting the growth of Single Wall Carbon Nanotubes display different carbon solubilities and chemical reactivities. In order to specifically assess the role of carbon solubility, we take advantage of the physical…

Interaction between carbon nanomaterials and micellar substrates is studied. A notable observation is the dependence of nano-surface topology on thermodynamic signatures of the carbon nanomaterials e.g., single wall carbon nanotube (SWNT),…

The curvature effects in carbon nanotubes are studied analytically as a function of chirality. The pi-orbitals are found to be significantly rehybridized in all tubes, so that they are never normal to the tubes' surface. This results in a…

Scanning tunneling images of carbon nanotubes frequently show electron distributions which break the local sixfold symmetry of the graphene sheet. We present a theory of these images which relates these anisotropies to the off diagonal…

A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…

We show by ab initio calculations that the electron-phonon coupling matrix element M of the radial breathing mode in single-walled carbon nanotubes depends strongly on tube chirality. For nanotubes of the same diameter the coupling strength…

Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…

Following the synthesis of aligned single-wall carbon nanotubes in the channels of AlPO4-5 zeolite single crystals, we present the first X-ray diffraction and diffuse scattering results. They can be analysed in terms of a partial filling of…

A study is presented of the effects of gas (especially H2) absorption within the interstitial channels of a bundle of carbon nanotubes. The ground state of the system is determined by minimizing the total energy, which includes the…

Silicon nanotube is constructed by rolling up a silicene, i.e., a monolayer of silicon atoms forming a two-dimensional honeycomb lattice. It is a semiconductor or an insulator owing to relatively large spin-orbit interactions induced by its…

We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We…

Single wall carbon nanotubes cooled to cryogenic temperatures are outstanding electronic as well as nano-electromechanical model systems. To probe a largely unperturbed system, we measure a suspended carbon-nanotube device where the…

Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…

Vibrational properties of composites based on single-walled carbon nanotubes (SWNTs) and conducting polymers of the type polyaniline (PANI) and poly (3,4-ethylene dioxythiophene) (PEDOT) are reported. For PANI-functionalized SWNTs, the…

We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…

The physics of adhesion of one-dimensional nano structures such as nanotubes, nano wires, and biopolymers on different material substrates is of great interest for the study of biological adhesion and the development of nano electronics and…

We study the thermodynamics of bromophenyl functionalization of carbon nanotubes with respect to diameter and metallic/insulating character using density-functional theory (DFT). On one hand, we show that the activation energy for the…

Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of the actual state of the catalyst nanoparticle and its interface with the tube. Using Tight Binding based atomistic computer simulations, we calculate carbon…

We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low concentrations (less than 1 atomic %), the defect state in a…