Related papers: Metal-Boron Nanotubes
X-ray diffraction multipole refinements of single-crystalline Mg$_x$Al$_{1-x}$B$_2$ and polarization-dependent near-edge x-ray absorption fine structure at the B 1$s$ edge reveal a strongly anisotropic electronic structure. Comparing the…
In the present review we try to give a comprehensive and most up to date view to the field, with an emphasis on the currently most investigated anodic TiO2 nanotube arrays. We will first give an overview of different synthesis approaches to…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
Nanotechnologies are attracting increasing investments from both governments and industries around the world, which offers great opportunities to explore the new emerging nanodevices, such as the Carbon Nanotube and Nanosensors. This…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Recent theoretical calculations and photoemission spectroscopy measurements on the bulk Bi2Se3 material show that it is a three-dimensional topological insulator possessing conductive surface states with nondegenerate spins, attractive for…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
The role of image charges in nanoporous semiconductor materials is investigated within the framework of the effective mass and envelope function approximations. We show that nanometric air bubbles in these materials can act as…
Based on the group structure search method of first principles, MnB, MnB2, and MnB6 monolayer two-dimensional systems were designed and their structure, stability, electronic properties, as well as performance as anodes for sodium-ion…
The metal atoms, the alkali ones excepted, might provide the multiple outermost orbitals for the multi-orbital hybridizations with the out-of-plane $\pi$ bondings on the honeycomb lattice. This will dominate the fundamental properties of…
It is shown that nanotubes with thicker walls can be grown from strongly bonded multi-layered structures only in accord with some basic crystallographic principles. Either the diameters of such tubes remain large in comparison with the…
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…
Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized…
Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB2 stabilizes by a break…
We present a rational approach to the design of half-metallic heterostructures which allows the design of an infinite number of half-metallic heterostructures. The wide range of materials that can be made half-metallic using our approach…
Carbon nanotubes bridge the molecular and crystalline quantum worlds, and their extraordinary electronic, mechanical and optical properties have attracted enormous attention from a broad scientific community. We review the basic principles…
Based on a theoretical study, we demonstrated that magnesium boride nanotubes can reach the same stability as bulk MgB2 structure. However, most stable nanotubular forms are not structurally derived from mixed triangular-hexagonal…