相关论文: Bromophenyl functionalization of carbon nanotubes …

Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene…

Interfacial friction plays a crucial role in the mechanical properties of carbon nanotube based fibers, composites, and devices. Here we use molecular dynamics simulation to investigate the pressure effect on the friction within carbon…

This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from…

We report equilibrium electric resistance R and tunneling spectroscopy dI/dV measurements obtained on single multiwall nanotubes contacted by four metallic Au fingers from above. At low temperature quantum interference phenomena dominate…

Electronic states in nanographite ribbons with zigzag edges are studied using the extended Hubbard model with nearest neighbor Coulomb interactions. The electronic states with the opposite electric charges separated along both edges are…

This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…

Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory (sGW) show that even slight…

The formation of monodisperse, tunable sized, alloyed nanoparticles of Ni, Co, or Fe with Pt and pure Pt nanoparticles attached to carbon nanotubes has been investigated. Following homogeneous nucleation, nanoparticles attach directly to…

We calculate effects of an applied helically symmetric potential on the low energy electronic spectrum of a carbon nanotube in the continuum approximation. The spectrum depends on the strength of this potential and on a dimensionless…

We present new data and a compact mobility model for single-wall carbon nanotubes, with only two adjustable parameters, the elastic and inelastic collision mean free paths at 300 K. The mobility increases with diameter, decreases with…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

Chemical functionalization of nanocarbons is an important strategy to produce electrochemical systems with higher energy/power density by generating surface functional groups with additional faradaic contribution, by increasing their…

We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT…

We perform a detailed analysis of the band structure, phonon dispersion, and electron-phonon coupling of three types of small-radius carbon nanotubes (CNTs): (5,0), (6,0), and (5,5) with diameters 3.9, 4.7, and 6.8 \AA respectively. The…

Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It's well known that many porphyrins have transition metal atoms, and we have explored transition metal atoms bonded to those porphyrin-like defects…

Strain dependence of electronic structures and work functions of both pristine and potassium doped (5,5) (armchair) and (9,0) (zigzag) carbon nanotubes (CNTs) has been thoroughly studied using first-principles calculations based on density…

The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the…

Interfacial thermal transport between graphene and water plays a critical role in a wide range of thermal and energy applications. Although chemical functionalization can significantly enhance graphene-water interfacial thermal conductance,…

We characterized the energy band dispersion near the Fermi level in single-walled carbon nanotubes using low-temperature scanning tunneling microscopy. Analysis of energy dependent standing wave oscillations, which result from quantum…

Individual metallic single-wall carbon nanotubes show unsual non-Ohmic transport behaviors at high bias fields. For low resistance contact samples, the differential conductance dI/dV increases with increasing bias, reaching a maximum at…