相关论文: Self-assembled chiral phosphorus nanotubes from ph…

The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…

In contrast to most self-assembling synthetic materials, which undergo unbounded growth, many biological self-assembly processes are self-limited. That is, the assembled structures have one or more finite dimensions that are much larger…

We investigate theoretically the anisotropic electronic and optical behaviors of a monolayer black phosphorus (phosphorene) modulated by periodic potential superlattices in arbitrary directions. We demonstrate that different strength and…

Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…

Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide insight in these properties, we present new detailed…

The generation of nanoscale square and stripe patterns is of major technological importance since they are compatible with industry-standard electronic circuitry. Recently, a blend of diblock copolymer interacting via hydrogen-bonding was…

Few-layered black phosphorus materials recently attract much attention due to its special electronic properties. As a Consequence, the nano-tube from a single-layer black phosphorus has been theoretically built. The corresponding electronic…

We compare the behavior of bond lengths, cross sectional shape and bulk modulus in equilibrium structure at ambient conditions and under hydrostatic pressure of all the three kinds of uncapped single walled carbon nanotubes. Results of our…

Recent discoveries have shown that when two layers of van der Waals (vdW) materials are superimposed with a relative twist angle between their respective in-plane principal axes, the electronic properties of the coupled system can be…

Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…

Investigating thermal transport in van der Waals heterostructure is of scientific interest and practical importance for their applications in a broad range. In this work, thermal conductivity of one-dimensional heterostructure consisting of…

Two-dimensional (2D) crystals' edge structures not only influence their overall properties but also dictate their formation due to edge-mediated synthesis and etching processes. Edges must be carefully examined because they often display…

Using large-scale DFT calculations (up to 1,476 atoms and 18,432 orbitals), we present the first detailed analysis on the unusual electronic properties of recently synthesized porphyrin nanotubes. We surprisingly observe extremely large…

Single-walled carbon nanotubes exist in a variety of different geometries, so-called chiralities, that define their electronic properties. Chiral selectivity has been reported in catalytic chemical vapor deposition synthesis experiments,…

We calculate the van der Waals energy of a C60 molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. orientational degrees of freedom and longitudinal displacements of the molecule are taken…

Understanding and controlling self-assembly processes at multiple length scales is vital if we are to design and create advanced materials. In particular, our ability to organise matter on the nanoscale has advanced considerably, but still…

Colloidal particles can spontaneously self-assemble into ordered structures, which not only can manipulate the propagation of light, but also vibration or phonons. Using Monte Carlo simulation, we study the self-assembly of perfectly…

An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…

Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…

Scanning probe imaging and manipulation of matter is of crucial importance for nanoscale science and technology. However, its resolution and ability to manipulate matter at the atomic scale is limited by rather poor control over the fine…