Zhao Ming-Wen

Tunable Adsorption and Desorption of Hydrogen Atoms on Single-Walled Carbon Nanotubes

Chemical adsorption and desorption of hydrogen atoms on single-walled carbon nanotubes (SWNTs) are investigated by using molecular dynamics simulations. It is found that the adsorption and desorption energy of hydrogen atoms depend on the hydrogen coverage and the diameter of the SWNTs. Hydrogen-adsorption geometry at the coverage of 1.0 is more energetically stable. The adsorption energy decreases with the increasing diameter of the armchair tubes. The adsorption and desorption energy of hydrogen atoms can be modified reversibly by externally radial deformation. The averaged C-H bond energy on the high curvature sites of the deformed tube increases with increasing radial deformation, while that on the low curvature sites decreases.

Single-Walled Carbon Nanotubes Acting as Controllable Transport Channels

The motion and equilibrium distribution of water molecules adsorbed inside neutral and negatively charged single-walled carbon nanotubes (SWNTs) have been studied using molecular dynamics simulations (MDSs) at room temperature based on CHARMM (Chemistry at HARvard Molecular Mechanics) potential parameters. We find that water molecules have a conspicuous electropism phenomenon and regular tubule patterns inside and outside the charged tube wall. The analyses of the motion behaviour of water molecules in the radial and axial directions show that by charging the SWNT, the adsorption efficiency is greatly enhanced, and the electric field produced by the charged SWNTs prevents water molecules from flowing out of the nanotube. However, water molecules can travel through the neutral SWNT in a fluctuating manner. This indicates that by electrically charging and uncharging the SWNTs, one can control the adsorption and transport behaviour of polar molecules in SWNTs for using as a stable storage medium or long transport channels. The transport velocity can be tailored by changing the charge on the SWNTs, which may have a further application as modulatable transport channels.

Self-Organized Micro-Columns and Nano-Spheres Generated by Pulsed Laser Ablation of Ti/Al Alloy in Water

Dense arrays of micro-columns are formed on the surface of Ti-Al alloy by cumulative nanosecond pulsed laser ablation in water. The fabric-like structure characterized by Ti-Al nano-spheres absorbed on micro-cluster in liquid is most likely responsible for the occurrence of laser micro-etching and localized melting, resulting in continuous deepening of micro-holes and the formation of micro-columns. Laser induced plasma spectroscopy is carried out to reveal the effect of micro-columns on subsequent pulse laser ablation. The intensity of spectral lines from Ti ions by additional laser ablation of the modified spot is higher than that created over a smooth surface. These results suggest that the micro-columns lead to an enhanced absorption of the following laser energy. The proposed results and relevant discussions are of importance for the development of light-trapping coatings on a metal surface.

Energetic Evolution of Single-Crystalline ZnO Nanowires and Nanotubes

We report the formation energies of wurtzite zinc oxide (w-ZnO) nanowires (NWs) and nanotubes (NTs) with faceted morphologies, and show that hexagonal NWs (h-NWs) are energetically advantageous over the NWs with rhombic (r-), squared (s-), and triangular (t-) cross sections. The formation energies of h-NWs are proportional to the inverse of wire radius, whereas those of single-crystalline NTs are proportional to the inverse of wall thickness, irrespectively to tube radius. A simple model is presented to interpret these features.

Proton Inelastic Mean Free Path in a Group of Organic Materials in 0.05–10 MeV Range

Inelastic mean free paths (MFPs) of 0.05–10 MeV protons in a group of 10 organic compounds are systematically calculated. The calculations are based on the method newly derived from the Ashley optical-data model and from the higher-order correction terms in stopping power calculations. Especially, in this method the new and empirical Bloch correction for the inelastic MFP is given. An evaluation for the optical energy loss function is incorporated into the present calculations because of the lack of available experimental optical data for the considered organic compounds expect for kapton. The proton inelastic MFPs for these 10 organic compounds in the energy range from 0.05 to 10 MeV are presented here for the first time, and the combination of these inelastic MFP data and our previous data of stopping power calculation for these bioorganic compounds may form a useful database for Monte Carlo track-structure studies of various radiation effects on these materials.

Polymerization of Silicon-Doped Heterofullerenes: an Ab Initio Study

We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C50Si10 and its derivatives, a C40Si20-C40Si20 dimer and a C40Si20-based nanowire by using density-functional theory. The optimized configuration of the C40Si20-based nanowire exhibits a regular dumbbell-shaped chain nanostructure. The electronic structure calculations indicate that the HOMO-LUMO gaps of the heterofullerene-based materials can be greatly modified by substitutionally doping with Si atoms and show a decreasing trend with increase cluster size. Unlike the band structures of the conventional wide band gap silicon carbide nanomaterials, the C40Si20-based nanowire has a very narrow direct band gap of 0.087eV.

Detailed Characteristics of Expansion Velocity of Si from Laser Ablated SiC

Optical emission of plasma is used to investigate the characteristics of dynamics distribution in the plume generated by ablation of a SiC sample using Nd:YAG laser. The plume expansion dynamics is characterized by time-of-flight measurement. We find that the profiles of Si(I) (390.55 nm) split into two components and the Si(II) (634.71 nm) spectra show two distinct expansion dynamics regions. The time-of-flight measurement of Si(II) (634.71 nm) under different laser irradiance conditions, from 0.236 GW/cm2 to 1.667 GW/cm2, are presented and discussed.

Tuning Bandgap of Si-C Heterofullerene-Based Aanotubes by H Adsorption

We theoretically show that H atoms can be chemically adsorbed onto the surface of the Si-C heterofullerene-based nanotubes. The adsorbing energy of the H atom on Si-C heterofullerene-based nanotubes is in the range of 4.28–5.66eV without any barrier for the H atom to approach to the Si-C heterofullerene-based nanotubes. The band-gap of Si-C heterofullerene-based nanotubes can be dramatically modified by introducing dopant states, i.e., there is a transition from semiconductor to conductor of the Si-C heterofullerene-based nanotubes induced by the adsorption of the H atom. These results actually open a way to tune electronic properties of heterofullerene-based nanotubes and thus may propose an efficient pathway for band structure engineering.

Electronic Stopping Power for 0.05?10 MeV Protons in a Group of Organic Materials

Electronic stopping powers for 0.05–10 MeV protons in a group of organic materials are systematically calculated. The calculations are based on Ashleys dielectric model, and an evaluation approach of optical energy loss function is incorporated into Ashleys model because no experimental optical data are available for most of the organic materials under consideration. The Barkas-effect correction and Bloch correction are included. The proton stopping powers for the considered organic materials except for mylar in the energy range from 0.05 to 10MeV are presented for the first time. The results may be useful for studies of various radiation effects in these materials and for space research.

Hydrogen Storage in Benzene Moiety Decorated Single-Walled Carbon Nanotubes

The hydrogen storage capacity of (5, 5) single-walled carbon nanotubes (SWNTs) decorated chemically with benzene moieties is studied by using molecular dynamics simulations (MDSs) and density functional theory (DFT) calculations. It is found that benzene molecules colliding on (5, 5) SWNTs at incident energy of 50 eV form very stable configurations of benzene moiety adsorption on the wall of SWNTs. The MDSs indicate that when the benzene moiety decorated (5, 5) SWNTs and a pristine (5, 5) SWNT are put in a box in which hydrogen molecules are filled to a pressure of ~26 atm, the hydrogen storage capacity of the benzene moiety decorated (5, 5) SWNT is about 4.7 wt.% and that of the pristine (5, 5) SWNT is nearly 3.9 wt.%.