• Journal of the Korean Vacuum Society
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• v.15 no.3
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• pp.301-307
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• 2006

We have investigated optical properties of p-modulation doped In(Ga)As quantum dots (QDs) on InP substrate with a comparison with the undoped QDs. Photoluminscence (PL) intensity of doped QDs at 10 K was about 10 times weaker than that of undoped QD sample. The decay time of doped QD sample at its PL peak, obtained from the time-resolved PL (TR-PL) experiment at 10 K, was very fast compared to that of undoped sample. We interpret that this fast decay time of the doped QD sample comes from the addition of non-radiative recombination paths, which are originated from the doping-related defects.

• Journal of the Korean institute of surface engineering
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• v.51 no.5
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• pp.257-262
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• 2018

Cesium lead halide perovskite quantum dots (QDs) have recently emerged as highly promising opto-electronic materials. Despite the relative facile anion exchange reactions in cesium lead halide perovskite QDs, in depth study of the anion exchange reactions such as reaction kinetics are required that can provide insight into the crystal transformation in the cesium lead halide perovskite QDs. Herein, we investigated the anion exchange reaction from $CsPbI_3$ QDs to $CsPbBr_3$ QDs with varying the particle size of the starting $CsPbI_3$ QDs. By characterizing the PL spectra in the anion exchange reaction process, we observed that discontinuous PL peak shifts during I-to-Br anion exchange reaction in starting $CsPbI_3$ QDs over a critical size. Origin of the discontinuous I-to-Br anion exchange kinetics are mainly due to thermodynamically unstable nature of the $CsPb(Br/I)_3$ alloy QDs.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2581-2587
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• 2010

Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.121-121
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• 2010

ZnO is a promising material for the application of high efficiency light emitting diodes with short wavelength region for its large bandgap energy of 3.37 eV which is similar to GaN (3.39 eV) at room temperature. The large exciton binding energy of 60 meV in ZnO provide provides higher efficiency of emission for optoelectronic device applications. Several ZnO/ZnMgO multiple quantum well (MQW) structures have been grown on various substrates such as sapphire, GaN, Si, and so on. However, the achievement of high quality ZnO/ZnMgO MQW structures has been somehow limited by the use of lattice-mismatched substrates. Therefore, we propose the optical properties of ZnO/ZnMgO multiple quantum well (MQW) structures with different well widths grown on lattice-matched ZnO substrates by molecular beam epitaxy. Photoluminescence (PL) spectra show MQW emissions at 3.387 and 3.369 eV for the ZnO/ZnMgO MQW samples with well widths of 2 and 5 nm, respectively, due to the quantum confinement effect. Time-resolved PL results show an efficient photo-generated carrier transfer from the barrier to the MQWs, which leads to an increased intensity ratio of the well to barrier emissions for the ZnO/ZnMgO MQW sample with the wider width. From the power-dependent PL spectra, we observed no PL peak shift of MQW emission in both samples, indicating a negligible built-in electric field effect in the ZnO/$Zn_{0.9}Mg_{0.1}O$ MQWs grown on lattice-matched ZnO substrates.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.85.2-85.2
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• 2016

With the advent of ultra-short high-intense XFEL (X-ray Free Electron Laser), time-resolved dynamics has become of great importance in exploring femtosecond real-world phenomena of nanoscience and biology. These include studying the response of materials to femtosecond laser excitation and investigating the interaction of XFEL itself with condensed matter. A variety of dynamic phenomena have been investigated such as radiation damage, ultrafast melting process, non-equilibrium phase transitions caused by orbital-lattice-spin couplings. As far as bulk materials are concerned, the sample size has no effect on the following dynamic process. As a result, imaging information is not required by and large. If the sample size is of tens of nanometers, however, sample starts to experience quantum confinement effect which, in turn, affects the following dynamic process. Therefore, to understand the fundamental dynamic phenomena in nano-science, time-resolved imaging information is essential. In this talk, we will briefly introduce scientific highlights achieved in XFEL-based dynamics. In case of bio-imaging, recent scientific topics will be mentioned as well. Finally, we will aim to present feasible topics in ultrafast time-resolved imaging and to discuss the future plan of CXI beamline at PAL-XFEL.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.347-358
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• 2014

본 논문에서는 양자 역학적 분자 동역학(Quantum Mechanical/Molecular Mechanical-Molecular Dynamics, QM/MM-MD)을 통해 수용액에 녹아 있는 Potassium Thiocyanate의 dynamics를 연구했다. Umbrella sampling technique을 활용하여 association/dissociation에 해당하는 Free energy surface를 구했다. 두 개의 Free energy minimum이 녹아 있는 두 이온의 center of mass 사이의 거리가 $4{\AA}$일 때와 $5{\sim}6{\AA}$ 부근일 때 나타났으며 $4{\AA}$일 때 더 안정 했다. 본 논문에서는 $4{\AA}$일 때를 Contact Ion Pair(CIP) $6{\AA}$일 때를 Dissociation Ion Pair(DlP)라고 칭했다. 이 minimum들이 무엇인 지를 밝혀 내기 위해 추가 연구를 수행하였다. Free energy 상에서 가장 안정 할 때(CIP) solute인 Potassium thiocyanate의 구조를 살펴 봤더니 Potassium ion은 Thiocyanate ion의 Sulfur보다 Nitrogen side를 선호하였다. 그 원인을 알아보기 위해 salvation shell의 구조를 Radial distribution function을 통해 살펴 봤더니 물 분자가 Nitrogen보다 Sulfur와 더 강한 상호작용을 하고 있었다. 그로 인해 Potassium ion이 Nitrogen을 선호한단 결과가 나온 것이다. 한편, 두 번째 minimum은 물 분자가 Potassium 이온과 Thiocyanate 이온 사이에 flexible하게 bridging을 하는 구조였다. 또한 단순 양자 계산을 통해서도 비슷한 구조를 얻을 수 있었다. 그러나 QM 계산은 0K에서 수행하는 것이기 때문에 엔트로피 효과가 없는 계산이지만 본 연구는 온도 300K로 실제 용매와 가깝게 수행함으로써 고정되어 있는 구조가 아니라 엔트로피와 엔탈피가 균형적으로 존재하는 실제 용액 속에서의 구조를 처음으로 보여주는 것이다.

• Bulletin of the Korean Chemical Society
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• v.33 no.11
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• pp.3618-3624
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• 2012

Photodissociation dynamics of propiolic acid ($HC{\equiv}C-COOH$) at 212 nm in the gas phase was investigated by measuring rotationally resolved laser-induced fluorescence spectra of OH ($^2{\Pi}$) radicals exclusively produced in the ground electronic state. From the spectra, internal energies of OH and total translational energy of products were determined. The electronic transition at 212 nm responsible for OH dissociation was assigned as the ${\pi}_{C{\equiv}C}{\rightarrow}{\pi}^*{_{C=O}}$ transition by time-dependent density functional theory calculations. Potential energy surfaces of both the ground and electronically excited states were obtained employing quantum chemical calculations. It was suggested that the dissociation of OH from propiolic acid excited at 212 nm should take place along the $S_1/T_1$ potential energy surfaces after internal conversion and/or intersystem crossing from the initially populated $S_2$ state based upon the potential energy calculations and model calculations for energy partitioning of the available energy among products.

• Asia-pacific Journal of Multimedia Services Convergent with Art, Humanities, and Sociology
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• v.8 no.6
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• pp.939-946
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• 2018

In this work, we present simple schematics for a three-terminal graphene-based nanoelectromechanical switch with the vertical electrode, and we investigated their operational dynamics via classical molecular dynamics simulations. The main structure is both the vertical pin electrode grown in the center of the square hole and the graphene covering on the hole. The potential difference between the bottom gate of the hole and the graphene of the top cover is applied to deflect the graphene. By performing classical molecular dynamic simulations, we investigate the nanoelectromechanical properties of a three-terminal graphene-based nanoelectromechanical switch with vertical pin electrode, which can be switched by the externally applied force. The elastostatic energy of the deflected graphene is also very important factor to analyze the three-terminal graphene-based nanoelectromechanical switch. This simulation work explicitly demonstrated that such devices are applicable to nanoscale sensors and quantum computing, as well as ultra-fast-response switching devices.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.809-817
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• 2012

The resonance structure of the preionization spectrum of $H_2$ in the region immediately above its ionization threshold, ($^2{\sum}_{g}^{+}$, $\nu^+=0$, $N^+=0$) converging toward its rotationally excited ($\nu^+=0$, $N^+=2$) limit, is complicated due to perturbation by the vibrationally excited levels $7_{p\pi}\;v=1$ and $57_{p\pi}\;v=2$. The spectra of interlopers are separated from the rotationally preionizing Rydberg series to allow analysis of this complex resonance structure. Although only two vibrationally excited levels perturb the rotational preionization spectrum, at least 6 interloper Rydberg series participate in the complex spectrum over most of its energy range and more interloper series participate at a narrow range around $124500cm^{-1}$ in the spectrum. To allow handling of an arbitrary number of interloper series, MATLAB$^{(R)}$'s symbolic operation is used to perform on-the-fly formulation.

• Journal of the Korean Magnetics Society
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• v.20 no.3
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• pp.120-128
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• 2010

Electron spin resonance (ESR) is one of an experimental choice for studying magnetic materials that have one or more unpaired electrons. ESR spectroscopy finds its wide applications in branches of science encompassing physics, chemistry, biology, medicine and quantum computation. In this brief review we introduce a basic principle of ESR and describe how to extract information on g-factor, spin and orbital states from the ESR spectral parameters. Finally, several examples are discussed with an intention to have a practical feeling of what ESR can do in magnetism.