Papers – TechConnect Briefs

Charge Islands Through Tunneling

Robinson D.C., NASA Glenn Research Center, US

It has been recently reported that the electrical charge in a semiconductive carbon nanotube is not evenly distributed, but rather it is divided into charge “islands” [1,2]. This paper links the aforementioned phenomenon to tunneling [...]

Hydrodynamics of Carbon Nanotubes Contact Angle and Hydrophobic Hydration

Koumoutsakos P., Walther J.H., Werder T., Inst. of Computational Sciences, ETH, CH

Molecular dynamics simulations are used to study the hydrophobic-hydrophilic behavior of carbon nanotubes in water. We report contact angles for tube diameters ranging from 25 to 75 and for droplets containing up to 4632 water [...]

Texture and Grain Growth in Nanocrystalline Permalloy

Ha C.S., Park J., Park Y.B., Yim T.H., Sunchon National University, KR

The texture evolution accompanied by grain growth was investigated in a nanocrystalline Fe-78wt%Ni alloy, namely permalloy fabricated by using an electrodeposition method. The as-deposited specimen revealed a strong //ND and a weak //ND fibre-type textures. [...]

Simulation of Self-Assembly of Quantum Dots in Superlattices

Liu P., Lu C., Wang Y.Y., Institute of High Performance Computing, SG

The self-organization of three dimensional quantum dot superlattices that spontaneously form during heteroepitaxial growth is investigated by using a three dimensional kinetic model. The model predictions show that the multilayer arrays of quantum dots can [...]

The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study

Irle S., Morokuma K., Emory University, US

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

Kais S., Purdue University, US

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

Slanina Z., Uhlík F., Institute of Chemistry, Academia Sinica, TW

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., 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

Hwang N.M., Lee J-G, Lee K-R, Lee K.H., Lee S-C, 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

Sham T.K., Yiu Y.M., 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 [...]