相关论文: Stabilization of molecular hydrogen-bonded chains …

HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…

Refractory nanophotonics, or nanophotonics at high temperatures, can revolutionize many applications, including data storage and waste heat recovery. In particular, nanophotonic devices made from hyperbolic materials are promising due to…

We have used atomistic molecular dynamics (MD) simulations to study the structure and dynamics of water molecules inside an open ended carbon nanotube placed in a bath of water molecules. The size of the nanotube allows only a single file…

The temperature dependences of the lifetimes of polycubanes C4+4nH8 with n = 2 - 5 up to their decomposition have been directly calculated using the molecular dynamics method. It has been shown that the activation energy of decomposition of…

Nano-diameter tubules made of folded graphitic sheets have drawn the attention of physicists ever since the advent of fullerene research. These are interesting because of their conductivity (depends upon chirality) as well as their…

The low-energy electronic Hamiltonian for the thinest zigzag carbon nanotube, embedded into a dielectric host, is derived and its phase diagram is discussed. The specific multi-band structure and the microscopic form of the…

Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional…

Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca…

We have theoretically investigated electromechanical properties of freely suspended carbon nanotubes when a current is injected into the tubes using a scanning tunneling microscope. We show that a shuttle-like electromechanical instability…

The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…

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…

Carbon nanotubes are the focus of considerable research efforts due to their fascinating physical properties. They provide an excellent model system for the study of one dimensional materials and molecular electronics. The chirality of…

The conduction of a single-wall carbon nanotube depends on the pitch. If there are an integral number of carbon hexagons per pitch, then the system is periodic along the tube axis and allows "holes" (, and not "electrons",) to move inside…

A rope of carbon nanotubes is constituted of an array of parallel single wall nanotubes with nearly identical diameters. In most cases the individual nanotubes within a rope have different helicities and 1/3 of them are metallic. In the…

We report low temperature transport measurements on suspended single walled carbon nanotubes (both individual tubes and ropes). The technique we have developed, where tubes are soldered on low resistive metallic contacts across a slit,…

Adsorbed layers of water are ubiquitously present at surfaces and fill in microscopic pores, playing a central role in many phenomena in such diverse fields as materials science, geology, biology, tribology, nanotechnology. Despite such…

Molecular dynamics simulations are used to study the occupancy and flow of water through nanotubes comprised of hydrophobic and hydrophilic atoms, which are arranged on a honeycomb lattice to mimic functionalized carbon nanotubes (CNTs). We…

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 study the conformations of a semiflexible chain, confined in nano-scaled spherical cavities, under two distinct processes of confinement. Radial contraction and packaging are employed as two confining procedures. The former method is…

The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…