相关论文: Hydroxyl vacancies in single-walled aluminosilicat…

Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…

This work revisits capillary filling dynamics in the regime of nanometric to subnanometric channels. Using molecular dynamics simulations of water in carbon nanotubes, we show that for tube radii below one nanometer, both the filling…

Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…

This study employs molecular dynamics simulations to examine the physisorption behavior of hydrocarbon molecules on a covalent graphene-nanotube hybrid nanostructure. The results indicate that the adsorbed molecules undergo self-diffusion…

We report a computational study, using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)], of the anharmonicity of the vibrational modes of single-walled carbon nanotubes. We find that modes with…

Using ab-initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCNR). Single (V_C and V_Si) and double (V_SiV_Si and V_SiV_C)…

Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…

The extraordinary one-dimensional properties of carbon nanotubes have captivated scientists and engineers since their discovery in the early 1990s. In particular, semiconducting single-wall carbon nanotubes (SWCNTs) are highly promising for…

Carbon nanotubes are promising building blocks for various nanoelectronic components. A highly desirable geometry for such applications is a coil. However, coiled nanotube structures reported so far were inherently defective or had no free…

Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…

Using inelastic electron tunneling spectroscopy with the scanning tunneling microscope (STM-IETS) and density functional theory calculations (DFT), we investigated properties of a single H2 molecule trapped in nanocavities with controlled…

Combining a classical force field, a tight-binding model, and first-principles calculations, we have studied structural, electronic, and optical properties of double-walled carbon nanotube (DWNT) bundles under hydrostatic pressure. We find…

In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…

Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…

We calculated the effects of structural distortions on the electronic structure of carbon nanotubes. The key modification of the electronic structure brought about by bending a nanotube involves an increased mixing of $\sigma$ and…

The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…

Semiconducting single-wall carbon nanotubes (SWCNTs) are a promising material platform for near-infrared in-vivo imaging, optical sensing, and single-photon emission at telecommunication wavelengths. The functionalization of SWCNTs with…

We report on experiments conducted on single walled carbon nanotube bundles aligned in chains and connected through a natural contact barrier. The dependence upon the temperature of the transport properties is investigated for samples…

Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…

"Metallic" carbon nanotubes exhibit quasiparticle gaps when isolated from a screening environment. The gap-opening mechanism is expected to be of electronic origin, but the precise nature is debated. In this work, we show that hybrid…