相关论文: Tight Binding Molecular Dynamics Studies of Boron …

We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is…

We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…

The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by…

The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…

We investigate vibration modes and their Raman activity of single-walled carbon nanotubes that are bent within their intrinsic elastic limits. By implementing novel boundary conditions for density-functional based tight-binding, and using…

We present a tight binding theory to analyze the motion of electrons between carbon nanotubes bundled into a carbon nanotube rope. The theory is developed starting from a description of the propagating Bloch waves on ideal tubes, and the…

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…

In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~{\AA}) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest…

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…

We have investigated the diffusion and structure of TIP4P/2005 water confined in carbon nanotubes subjected to external electric fields. A wide range of diameters has been used to show a highly size-dependent behavior of the water…

Nanomaterials under extreme conditions can behave in a completely different manner. High-velocity impact, for example, can produce nanoribbons without any chemical approach via carbon or boron nitride nanotubes unzipping. Although hybrid…

We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…

The O(N) and parallelization techniques have been successfully applied in tight-binding molecular-dynamics simulations of single-walled carbon nanotubes (SWNTs) of various chiralities. The accuracy of the O(N) description is found to be…

We present a new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are likely to be the precursors of boron nanotubes. We describe a simple and clear picture…

In an attempt to understand why catalytic methods for the growth of boron nitride nanotubes work much worse than for their carbon counterparts, we use first-principles calculations to study the energetics of elemental reactions forming N2,…

We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…

In this study, using nonequilibrium molecular dynamics simulation, the water flow in carbon nanocones is studied using the TIP4P/2005 rigid water model. The results demonstrate a nonuniform dependence of the flow on the cone apex angle and…

We consider geometric constraints for the addition of carbon atoms to the rim of a growing nanotube. The growth of a tube proceeds through the conversion of dangling bonds from armchair to zigzag and vice versa. We find that the growth rate…

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…

The localization length and density of states of carbon nanotubes are evaluated within the tight-binding approximation. By comparison with the corresponding results for the square lattice tubes, it is found that the hexagonal structure…