Sector: Advanced Materials & Manufacturing
The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study
The molecular and electronic structures of pristine and oxidized [n]cyclacenes (n=6,12) as building element of (n,0) carbon nanotubes have been theoretically investigated. Geometry optimizations have been performed at the B3LYP/6-31G density functional level of theory. [...]
Finite Size Scaling in Quantum Mechanics
We present the finite size scaling method for studying the critical behavior of a quantum Hamiltonian H(l1,...,lk) as a function of a set of parameters {lk}. In this context, critical means the values of {lk} [...]
Computations of Nanotubes as Agents for Molecular Electronics: Narrow Nanotubes Related to C36, C32, C20, and C16
Very recently, narrow nanotubes have been observed with diameter of 5 A and even with a diameter of 4 A. It has been supposed that the narrow nanotubes are closed by fragments of C36 and [...]
Metastable Site in Amorphous Carbon Lattice Generated by Rapid Quenching of Liquid Diamond
Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee S-H., Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee S-H., Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee S-H., Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee S-H., Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee S-H., Korea Institute of Science and Technology, KR
Formation of amorphous structure of carbon by rapid quenching of the liquid phase was investigated by molecular dynamic (MD) simulation using Tersoff’s empirical potential. Physical properties of crystalline diamond, such as lattice parameter, surface energy [...]
Molecular Dynamics Study on Deposition Behaviors of Au Nanocluster on Substrates of Different Orientation
Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee J-G, Lee K-R, Lee K.H., Lee S-C, Lee J-G, Lee K-R, Lee K.H., Lee S-C, Hwang N.M., Korea Institute of Science and Technology, KR
Effects of the substrate orientation on the homo-epitaxial rearrangement of the deposited Au cluster were studied by molecular dynamics (MD) simulation using embedded-atom method (EAM) potential. (011), (001), and (111) low indexed surfaces were used [...]
X-ray Absorption Near Edge Structures at the L3,2 and M3,2 edges: A probe for the electronic behavior of metal nanostructures
We present a comparison of the calculation and experiment results of the X-ray Absorption Near Edge Structures (XANES) of the L 3,2-edges and the M 3,2 -edges of representative 5d metals. Emphasis is placed on [...]
Nanocrater Formation via Coulomb Explosion Initiated by Impingement of Highly Charged Xenon Ions with Silicon Surface
Valuev A.A., Terasawa M., Sekioka T., Insepov Z., Yamada I., Moscow Institute of Physics and Technology, RU
The aim of this work is to study the dynamics of nanocrater formation induced by Coulomb explosion. The Molecular Dynamics (MD) method is used with realistic interaction potentials. The time and space distribution of density, [...]
Analysis of Phonon Dispersion Relations from Atom Model to Continuum Theory
The phonon dispersion relations calculated by atomic model: shell model and ab initio, and by microcontinuum theory are introduced in this paper. It is found that both atomic models and microcontinuum theory can describe the [...]
Coupling between Nanoscale and Microscale Modeling for MicroFluidic Devices
Evaluation of microfluidic device and sensor designs using continuum modeling is a valuable method, but becomes more complex if nanoscale or molecular level physics must be included in the model. Recently, we have undertaken an [...]