Related papers: Theoretical Study of Atomic Structure and Elastic …
We initiate the development of a theory of the elasticity of nanoscale objects based upon new physical concepts which remain properly defined on the nanoscale. This theory provides a powerful way of understanding nanoscale elasticity in…
The formation of atomic wires via pseudomorphic step-edge decoration on vicinal silicon surfaces has been analyzed for Ga on the Si(112) surface using Scanning Tunneling Microscopy and Density Functional Theory calculations. Based on a…
The axial stiffness of MWCNTs is demonstrated to be determined only by several external shells (usually 3-5 and up to 15 for the extremely large nanotubes and high elongations) what is in a good agreement with experimentally observed…
The conducting and mechanical properties of a metallic nanowire formed at the junction between two macroscopic metallic electrodes are investigated. Both two- and three-dimensional wires with a W(ide)-N(arrow)-W(ide) geometry are modelled…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…
Anisotropy, as an exotic degree of freedom, enables us to discover the emergent two-dimensional (2D) layered nanomaterials with low in-plane symmetry and to explore their outstanding properties and promising applications. 2D black arsenic…
In this paper we employ a combined {\it ab initio} and tight-binding approach to obtain the electronic and optical properties of hydrogenated InN nanowires. We first discuss InN band structure for the wurtzite structure calculated at the…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wire with passivating H atoms. The calculations are performed…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
The extensive applications of cubic silicon in flexible transistors and infrared detectors are much hindered by its intrinsic properties. Metastable silicon phases, such as Si-III, IV and XII prepared using extreme pressure method, provide…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Nonlinear elastic theory studies the elastic constants of a material (such as Young's modulus or bulk modulus) as a power series in the applied load. The inverse bulk modulus K, for example depends on the compression P: $ {1/ K(P)} = c_0 +…
The shape of metallic constrictions of nanoscopic dimensions (necks) formed using a scanning tunneling microscope (STM) is shown to depend on the fabrication procedure. Submitting the neck to repeated plastic deformation cycles makes…
The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…
Carbon nanofibers (NFs) have been envisioned with broad promising applications, such as nanoscale actuators and energy storage medium. This work reports for the first-time super-elastic tensile characteristics of NFs constructed from a…