Informatics, Modeling & Simulation – Page 65

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

Yiu Y.M., Sham T.K., The University of Western Ontario, CA

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

Chen Y., Lee J.D., The George Washington University, US

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

Jenkins J.W., Sundaram S., Makhijani V.B., CFD Research Corporation, US

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 [...]

Density Functional Calculations as a Tool for the Characterization of Ultra Thin Organic Films: Synthesis and spectroscopic characterization of RDX monolayers on glass substrates

Torres P., Cotte I., Mina N., Hernandez S.P., Chamberlain R.T., Garcia J., Lareau R., Castro M.E., The University of Puerto Rico, US

Density functional theory calculations (DFT), Raman and atomic force microscopy (AFM) were employed to study the surface chemistry of ultra thin films of RDX on glass substrates. The preparation method played a major role in [...]

Real Time Kinetic Measurements of Silver Nanocluster Growth

Mercado L., Castro M.E., Castro W., Vicuña E., Briano J.G., Ishikawa Y., Irizarry R., Solá L., Castro M.E., Castro W., University of Puerto Rico, US

Metallic clusters of noble metals are of tremendous technological importance due to their conduction properties, size, low reactivity and optical properties. Clusters containing as few as two and four silver atoms have been prepared in [...]

Growth Kinetics of Gold Nanoparticles

Murillo L.E., Viera O., Vicuña E., Briano J.G., Castro M.E., Ishikawa Y., Irizarry R., Solá L., University of Puerto Rico, US

We have measured the growth kinetics of gold nanoparticles in real time. Gold nanoparticles were formed from the reduction of gold (III) in aqueous solution and monitored with a stopped-flow reactor equipped with a diode [...]

Computer Simulation of Electron Energy States for Three-Dimensional InAs/GaAs Semiconductor Quantum Rings

Li Y., Voskoboynikov O., Lee C.P., National Nano Device Laboratories, TW

In this article we study the electron energy states for three-dimensional (3D) semiconductor quantum rings. Our model formulation includes: (i) the effective one-band Hamiltonian approximation, (ii) the position and energy dependent quasi-particle effective mass approximation, [...]

A Systematic Search for New Scintillators using Electronic Structure Calculations

Klintenberg M., Derenzo S.E, Weber M.J., Lawrence Berkeley National Laboratory, US

A systematic study of several hundred inorganic crystal structures have been performed by means of electronic structure calculations with the goal of finding potential new scintillator materials for synthesis and testing. All X-ray or neutron [...]