Related papers: Quantum Simulations of One-Dimensional Nanostructu…
The objective of the present paper is to investigate the mechanical properties of carbon nanotubes. We use classical molecular dynamics simulation in order to study the effect of external compression, bending and torsion to nanotubes. We…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
When materials are patterned in three dimensions, there exist opportunities to tailor and create functionalities associated with an increase in complexity, the breaking of symmetries, and the introduction of curvature and non-trivial…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We have investigated several ultra-thin copper nanobridges between supporting layers using a classical molecular dynamics simulation and a many-body potential function of the second-moment approximation of tight-binding scheme. This…
We investigate the bending properties of carbon nanoribbons by combining continuum elasticity theory and tight-binding atomistic simulations. First, we develop a complete analysis of a given bended configuration through continuum mechanics.…
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…
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…
Rotations of microscale rigid bodies exhibit pronounced quantum phenomena that do not exist for their center-of-mass motion. By levitating nanoparticles in ultra-high vacuum, researchers are developing a promising platform for observing and…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Newly discovered carbon nanotubes provide an environment in which small atoms move relatively freely. An assembly of such atoms provides a realization of a quasi-one dimensional system which is an ideal testing ground for concepts and…
The operation principles of nanoscale devices are based upon both electronic and mechanical properties of materials. Because these properties can be coupled, they need to be investigated simultaneously. At this moment, however, the…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…
A central challenge in analog quantum simulation is to characterize desirable physical properties of quantum states produced in experiments. However, in conventional approaches, the extraction of arbitrary information requires performing…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…