• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.837-842
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• 2003

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed “on the fly” using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

• Journal of the Korean Institute of Telematics and Electronics
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• v.26 no.11
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• pp.1631-1636
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• 1989

A space charge model for semiconductor reduced gas sensors has been roposed and applied to gas sensing mechanism. SnO2-x and SnO2-x/Pt thin film were deposited by vacuum evaporating method. And Hall effect and gas sensitivity characteristics of these sensors were measured. From the space charge model and carrier concentration, the number of the adsorbed gas atom on the solid surface was calculated quantitatively. The gas sensing model was compared with CO gas sensitivities of the fabricated thin film gas sensors.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.115.1-115.1
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• 2014

Atom-thick 2-dimensional materials such as graphene, h-BN and MoS2 hold substantial potential for applications in future molecular-scale integrated electronics, transparent conducting membranes, nanocomposites, etc. From a fundamental point of view, 2-dim crystal-solid substrates can also serve as a unique system to study various physicochemical phenomena occurring at low dimensions or interfaces. In this talk, I will present our recent Raman spectroscopy studies on the surface science problems of graphene: interfacial charge transfer, molecular diffusion in confined space and structural deformation.

• Macromolecular Research
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• v.13 no.4
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• pp.356-361
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• 2005

• Proceedings of the Korean Vacuum Society Conference
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• 1997.02a
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• pp.117-117
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• 1997

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 1997.11a
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• pp.484-488
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• 1997

BSCCO thin film is fabricated cia both processes of co-deposition and layer-by-layer deposition at an ultralow growth rate using ion beam sputtering method. The adsorption of Bi atom and the appearance of Bi-2212 phase shows large differance between both processes. It is found that the resident time of Bi vapor species on the surface of the substrate strongly dominates the film composition and the formation of the structure.

• Bulletin of the Korean Chemical Society
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• v.12 no.4
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• pp.423-429
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• 1991

Global and local memory functions, defined by Quack and Troe, were calculated for the rotationally inelastic collision of O + SO(v, j)→ [O--S--O]→O + SO(v, j'). It is seen to decrease steadily as total energy increases. Distribution of scattering cross section over product rotational states also shows the decreasing memory of initial state as total energy is increased. These results are interpreted in terms of energy scrambling at high energy due to the availability of more phase space and also the influence of strong dynamical constraints.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.133-133
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• 2013

For both oxygen reduction (ORR) and hydrogen oxidation reactions (HOR) of proton electrolyte membrane fuel cells (PEMFCs), alloying Pt with another transition metal usually results in a higher activity relative to pure Pt, mainly due to electronic modification of Pt and bifunctional behaviour of alloy surface for ORR and HOR, respectively. However, activity and stability are closely related to the preparation of alloy nanoparticles. Preparation conditions of alloy nanoparticles have strong influence on surface composition, oxidation state, nanoparticle size, shape, and contamination, which result from a large difference in redox priority of metal precursors, intrinsic properties of metals, increasedreactivity of nanocrystallites, and interactions with constituents for the synthesis such as solvent, stabilizer, and reducing agent, etc. Carbon-supported Pt-Ni alloy nanoparticles were prepared by the borohydride reduction method in anhydrous solvent. Pt-Ru alloy nanoparticles supported on carbon black were also prepared by the similar synthetic method to that of Pt-Ni. Since electrocatalytic reactions are strongly dependent on the surface structure of metal catalysts, the atom-leveled design of the surface structure plays a significant role in a high catalytic activity and the utilization of electrocatalysts. Therefore, surface-modified electrocatalysts have attracted much attention due to their unique structure and new electronic and electrocatalytic properties. The carbon-supported Au and Pd nanoparticles were adapted as the substrate and the successive reduction process was used for depositing Pt and PtM (M=Ru, Pd, and Rh) bimetallic elements on the surface of Au and Pd nanoparticles. Distinct features of the overlayers for electrocatalytic activities including methanol oxidation, formic acid oxidation, and oxygen reduction were investigated.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.210.1-210.1
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• 2014

The hexagonal boron nitride (h-BN) sheet, a 2D material like graphene sheet, is comprised of boron and nitrogen atoms. Similar to graphene, h-BN sheet has attractive mechanical properties while it has a wide band gap unlike graphene. Recently, many experimental groups studied the growth of single BN layer by chemical vapor deposition (CVD) method on the copper substrate. To study the initial stage of h-BN growth on the copper surface, we have performed density functional theory calculations. We investigate several adsorption sites of a boron or nitride atom on the Cu surfaces. Then, by increasing the number of adsorbed B and N atoms, we study formation behaviors of the BN flakes on the surface. Several types of BN flakes atoms such as triangular, linear, and hexagonal shapes are considered on the copper surface. We find that the formation of the BN flake in triangular shape is most favorable on the surface. On the basis of the theoretical results, we discuss the growth mechanism of h-BN layer on the copper surfaces in terms of its shapes in the initial stage of growth.

• Mass Spectrometry Letters
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• v.2 no.1
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• pp.24-27
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• 2011

Hyperthermal ion/surface collisions of bromotoluene radical cations were studied using perfluorinated (F-SAM) and hydroxyl-terminated (OH-SAM) self-assembled monolayer surfaces in a tandem mass spectrometer with BEEQ geometry. The isomers were differentiated by ion abundance ratios taken from surface-induced dissociation (SID). The dissociation rate followed the order of ortho > meta > para isomers. The peak abundance ratio of m/z 51 to m/z 65 showed the best result to discern the isomers. A dissociation channel leading to tolylium ion was suggested to be responsible for the pronounced isomeric differences. The capability of SID to provide high-energy activation with narrow internal energy distribution may have channeled the reaction into the specific dissociation pathway, also facilitating small differences in reaction rates to be effective in the spectral time window of this experiment. All of the molecular ions experiencing reactive collisions with the F-SAM surface undergo transhalogenation, in which a fluorine atom on the surface replaces the bromine in the incoming ions. This reactive collision was dependent on the laboratory collision energy occurring in ca. 40.75 eV range.