• Korean Journal of Materials Research
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• v.15 no.9
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• pp.566-576
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• 2005

This paper describes an ab Initio study on interface energies, misfit strain energies, and electron structures at coherent interfaces Fe(bcc structure)/MCs(NaCl structure M=Ti, Zr, Hf). The interface energies at relaxed interfaces Fe/TiC, Fe/ZrC and Fe/HfC were 0.263, 0.153 and $0.271 J/m^2$, respectively. It was understood that the dependence of interface energy on the type of carbide was closely related to changes of the binding energies between Fe, M and C atoms before and after formation of the interfaces Fe/MCs with the help of the DLP/NNBB (Discrete Lattice Plane/ Nearest Neighbour Broken Bond) model and data of the electron structures. The misfit strain energies in Fe/TiC, Fe/ZrC and Fe/HfC systems were 0.390, 1.692 and 1.408 eV per 16 atoms(Fe: 8 atoms and MC; 8 atoms). More misfit energy was generated as difference of lattice parameters between the bulk Fe and the bulk MCs increased.

• Bulletin of the Korean Chemical Society
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• v.19 no.4
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• pp.422-428
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• 1998

In the present paper, we report a molecular dynamics (MD) simulation of non-rigid zeolite-A framework only as the base case for a consistent study of the role of intraframework interaction on several zeolite-A systems using the same technique in our previous studies of rigid zeolite-A frameworks. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. The comparison of experimental and calculated structural parameters confirms the validity of our MD simulation for zeolite-A framework. The radial distribution functions of non-rigid zeolite-A framework atoms characterize the vibrational motion of the framework atoms. Mean square displacements are all periodic with a short period of 0.08 ps and a slow change in the amplitude of the vibration with a long period of 0.53 ps. The displacement auto-correlation (DAC) and neighbor-correlation (DNC) functions describe the up-and-down motion of the framework atoms from the center of α-cage and the back-and-forth motion on each ring window from the center of each window. The DAC and DNC functions of the framework atoms from the center of α-cage at the 8-ring windows have the same period of the up-and-down motion, but those functions from the center of 8-ring window at the 8-ring windows are of different periods of the back-and-forth motion.

• Bulletin of the Korean Chemical Society
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• v.20 no.10
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• pp.1136-1144
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• 1999

The collision-induced reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on a silicon (001)-(2×1) surface is studied by use of the classical trajectory approach. The model is based on reaction zone atoms interacting with a finite number of primary system silicon atoms, which then are coupled to the heat bath, i.e., the bulk solid phase. The potential energy of the Hads‥Hgas interaction is the primary driver of the reaction, and in all reactive collisions, there is an efficient flow of energy from this interaction to the Hads-Si bond. All reactive events occur on a subpicosecond scale, following the Eley-Rideal mechanism. These events occur in a localized region around the adatom site on the surface. The reaction probability shows the maximum near 700K as the gas temperature increases, but it is nearly independent of the surface temperature up to 700 K. Over the surface temperature range of 0-700 K and gas temperature range of 300 to 2500 K, the reaction probability lies at about 0.1. The reaction energy available for the product states is small, and most of this energy is carried away by the desorbing H2 in its translational and vibrational motions. The Langevin equation is used to consider energy exchange between the reaction zone and the bulk solid phase.

• Coupled systems mechanics
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• v.3 no.4
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• pp.329-344
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• 2014

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

• Korean Journal of Materials Research
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• v.31 no.2
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• pp.97-100
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• 2021

We report the effect of Standard Clean-1 (SC-1) cleaning to remove residual Ti layers after silicidation to prevent Al diffusion into Si wafer for Ti Schottky barrier diodes (Ti-SBD). Regardless of SC-1 cleaning, the presence of oxygen atoms is confirmed by Auger electron spectroscopy (AES) depth profile analysis between Al and Ti-silicide layers. Al atoms at the interface of Ti-silicide and Si wafer are detected, when the SC-1 cleaning is not conducted after rapid thermal annealing. On the other hand, Al atoms are not found at the interface of Ti-SBD after executing SC-1 cleaning. Al diffusion into the interface between Ti-silicide and Si wafer may be caused by thermal stress at the Ti-silicide layer. The difference of the thermal expansion coefficients of Ti and Ti-silicide gives rise to thermal stress at the interface during the Al layer deposition and sintering processes. Although a longer sintering time is conducted for Ti-SBD, the Al atoms do not diffuse into the surface of the Si wafer. Therefore, the removal of the Ti layer by the SC-1 cleaning can prevent Al diffusion for Ti-SBD.

• Journal of Industrial and Engineering Chemistry
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• v.67
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• pp.99-108
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• 2018

In this paper, novel thiadiazole-thione surfactants including 5-heptyl-1,3,4-thiadiazole-2-thione (HpSDT), 5-phenyl-1,3,4-thiadiazole-2-thione (PSDT) and 5-(2-hydroxyphenyl)-1,3,4-thiadiazole-2-thione (HPhSDT) were synthesized and originally introduced as collectors in froth flotation. Microflotation tests showed that HpSDT exhibited better flotation response to malachite than PSDT and HPhSDT, as well as excellent flotation selectivity against quartz. The contact angle results inferred that the hydrophobization intensity of these collectors toward malachite was in the order as HpSDT> PSDT> HPhSDT. ${\zeta}$-potential recommended a chemisorption of HpSDT on malachite surfaces. FTIR deduced that cupric or cuprous atoms might bond with the S and N atoms of HpSDT to form a conjugated ring. XPS further gave an additional evidence that HpSDT-Cu(I) complexes were produced on malachite surfaces via combining surface Cu atoms with HpSDT's N and S atoms, with reducing surface Cu(II) to Cu (I). The tighter orientation arrangement on malachite and stronger hydrophobicity rendered HpSDT to possess better flotation affinity toward malachite than PSDT and HPhSDT.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.156.2-156.2
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• 2016

The variation of the surface structure of the Al adsorbed W(110) planes according to the coverage and the substrate temperature has been investigated using LEED and ISS When the Al atoms were adsorbed on the W(110) surface at room temperature, a p($1{\times}1$) of the fcc (111) face were found at the coverage higher than 4 ML. When the substrate temperature was kept at 900 K during Al adsorption and the coverage was 1.0 ML, the surface revealed a p($1{\times}1$) of the bcc(110) face and when the coverage is 1.5 ML, the surface showed a p($1{\times}1$) of the bcc (110) face together with a p($1{\times}1$) double domain structure (fcc (111) face) rotated ${\pm}3^{\circ}$ from the [100] direction of the W(110) surface. When Al atoms were adsorbed on the W(110) surface at the substrate temperature of 1000 K and the coverage was higher than 1.0 ML, the surface revealed a p($1{\times}1$) of the bcc(110) face together with p($1{\times}1$) double domain structure(fcc(111) face) rotated ${\pm}3^{\circ}{\sim}5^{\circ}$ from the [100] direction of the W(110) surface. When Al atoms were adsorbed on the W(110) surface at the substrate temperature of 1100 K and the coverage was 0.5 ML, Al atoms formed a p($2{\times}1$) double domain structure When the coverage was 1.0 ML, the double domain hexagonal structure (fcc(111) face) rotated ${\pm}5^{\circ}$ from the [100] direction of the W(110) surface and another distorted hexagonal structure was found. Low-energy electron diffraction results along with ion scattering spectroscopy results showed that the Al atoms followed the Volmer-Weber growth mode at high temperature.

• Bulletin of the Korean Chemical Society
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• v.25 no.2
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• pp.226-232
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• 2004

Ground and low-lying electronic states of Cr atoms in the gas phase were generated from photolysis of $Cr(CO)_6$ vapor in He or Ar using an unfocussed weak UV laser pulse and their reactions with $O_2$ and $N_2O$ were studied. When 0.5-1.0 Torr of $Cr(CO)_6$ /$O_2$ /He or Ar mixtures were photolyzed using 295-300 nm laser pulses, broadband chemiluminescence peaked at ~420 and ~500 nm, respectively, was observed in addition to the atomic emissions from $z^7P^{\circ}$, $z^5P^{\circ}$, and $y^7P^{\circ}$ states of Cr atoms. When $N_2O$ was used instead of $O_2$, no chemiluminescence was observed. The chemiluminescence intensities as well as the LIF intensities for those three low-lying electronic states ($a^7S_3,\;a^5S_2\;and\;a^5D_J$) showed second-order dependence on the photolysis laser power. Also, the chemiluminescence intensities were first-order in $O_2$ pressure, but the presence of excess Ar showed a strong inhibition effect on them. Based on the experimental results, the chemiluminecent species in this work is attributed to $CrO_2^*$ generated from hot ground state Cr atoms with $O_2$. The apparent radiative lifetimes of the chemiluminescent species and collisional quenching rate constants by $O_2$ and Ar also were investigated.

• Journal of the Korean Vacuum Society
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• v.15 no.4
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• pp.360-366
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• 2006

We have performed density functional theory calculations for the surface structure of O/Pd(100)-p($2{\times}2$), formed by the adsorption of oxygen atoms of 0.25 ML. The oxygen atoms adsorb preferentially at the fourfold hollow site, and the calculated O-Pd bond length is $2,15{\AA}$, The first interlayer spacing ($d_{12}$) of Pd(100) expands by +0.8% due to the oxygen adsorption, which differs from the experimental value of +3.6% reported by a previous LEED study. Assuming that the LEED sample was possibly contaminated by hydrogen atoms, we also examined the effect of hydrogen impurities on the surface structure. Hydrogen atoms adsorbed on O/Pd(100)-p($2{\times}2$) are found to result in large expansions of $d_{12}$ of Pd(100). Our analysis estimates the amount of hydrogen atoms remaining on the LEED sample as -0.3 ML.

• Journal of the Korean Vacuum Society
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• v.17 no.2
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• pp.81-89
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• 2008

Atomic behavior during ion beam sputtering was investigated by using classical molecular dynamics simulation. When Ar ion bombards on Au and Pd(001) surface with various incidence energies and angles, some atoms which gained substantial energy by impacting Ar ion were sputtered out and, simultaneously, others were landed on the surface as if surface atoms were redeposited. It was observed that the redeposited atoms are five times for Au and three times for Pd as many as sputtered atoms irrespective of both incidence energy and angle. From sequential ion bombarding calculations, contrary to the conventional concepts which have described the mechanism of surface pattern formation based only on the erosion theory, the redeposition atoms were turned out to play a significant role in forming the surface patterns.