• Bulletin of the Korean Chemical Society
• /
• v.14 no.2
• /
• pp.225-234
• /
• 1993

As an application of the cluster orbitals proposed previously, nickel-, palladium-, and platinum-hydrogen systems are studied. Density of states, projected density of states, HOMO levels, and stabilization energies are calculated and compared with those obtained by extended Huckel method for small clusters. These calculations are extended to large clusters to find the size dependence of several physical quantities. Reduced overlap populations are also calculated to clarify the charge transfer phenomena reported earlier. The calculated physical quantities show no dependence on the cluster size. It is also found that the charge transfer occurs due to the intrinsic character of palladium, not due to the edge effect which may be present in small clusters.

• Tunnel and Underground Space
• /
• v.19 no.4
• /
• pp.366-372
• /
• 2009

Recently, in order to achieve smooth fracture plane and minimize the excavation damage zone in rock blasting, controlled blasting methods which utilize new technologies such as electronic delay detonator (EDD) and a notched charge hole have been suggested. In this study, smooth blastings utilizing three wing type notched charge holes are simulated to investigate the influence of explosive initial density on the resultant fracture plane and damage zone using dynamic fracture process analysis (DFPA) code. Finally, based on the dynamic fracture process analyses, novel smooth blasting method, ED-Notch SB (Electronic Detonator Notched Charge Hole Smooth Blasting) is suggested.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.11
• /
• pp.2069-2074
• /
• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.2
• /
• pp.453-459
• /
• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.

• Bulletin of the Korean Chemical Society
• /
• v.14 no.2
• /
• pp.238-243
• /
• 1993

A self-consistent-field Green's matrix method for the calculation of electronic properties of chemisorbed system is devised and applied to the methanol on copper(110) surface. The method is based on CNDO Hartree-Fock approximation. Contour integration in the complex energy plane is used for an efficient calculation of the charge-density bond-order matrix. The information on each fragment prior to chemisorption is efficiently used and a small number of iterations are needed to reach the self-consistency. The changes of density of states and other quantities of methanol due to chemisorption are consistent with reported experimental results.

• Proceedings of the KIEE Conference
• /
• 1993.07b
• /
• pp.624-626
• /
• 1993

The Electrical Charge generated by friction in flowing insulating oil can create hazadous accidents. Neutralization of static charges in the oil during transportation is an obvious method of overcoming the problem of internal electric charge. It is known that SCR(Static Charge Reducer) can neutralize much of this charge by the needle electrode and mixing it with the original charge. In our experiment, a filter to generate static charge was set just befor a measurement pipe, and streaming current from the filter to the earth $I_s$, current from the electrode to the earth $I_e$ and current from the receiving tank to the earth $I_f$ were measured in a steady state. As a result, charge density and needle electrode current increases with increasing of oil temperature. Charge elimination rate decreases with increasing of oil flow rate, and increases with increases of oil temperature. Faraday Cage current decreases with increasing of oil temperature.

• JSTS:Journal of Semiconductor Technology and Science
• /
• v.14 no.1
• /
• pp.34-39
• /
• 2014

This paper discusses the 3-level charge pumping (CP) method in planar-type Silicon-Oxide-High-k-Oxide-Silicon (SOHOS) and Silicon-Oxide-Nitride-Oxide-Silicon (SONOS) devices to find out the reason of the degradation of data retention properties. In the CP technique, pulses are applied to the gate of the MOSFET which alternately fill the traps with electrons and holes, thereby causing a recombination current Icp to flow in the substrate. The 3-level charge pumping method may be used to determine not only interface trap densities but also capture cross sections as a function of trap energy. By applying this method, SOHOS device found to have a higher interface trap density than SONOS device. Therefore, degradation of data retention characteristics is attributed to the many interface trap sites.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2012.02a
• /
• pp.331-331
• /
• 2012

With the NAND Flash scaling down, it becomes more and more difficult to follow Moore's law to continue the scaling due to physical limitations. Recently, three-dimensional (3D) flash memories have introduced as an ideal solution for ultra-high-density data storage. In 3D flash memory, as the process reason, we need to use poly-Si TFTs instead of conventional transistors. So, after combining charge trap flash (CTF) structure and poly-Si TFTs, the emerging device SONOS-TFTs has also suffered from some reliability problem such as hot carrier degradation, charge-trapping-induced parasitic capacitance and resistance which both create interface traps. Charge pumping method is a useful tool to investigate the degradation phenomenon related to interface trap creation. However, the curves for charge pumping current in SONOS TFTs were far from ideal, which previously due to the fabrication process or some unknown traps. It needs an optimization and the important geometrical effect should be eliminated. In spite of its importance, it is still not deeply studied. In our work, base-level sweep model was applied in SONOS TFTs, and the nonideal charge pumping current was optimized by adjusting the gate pulse transition time. As a result, after the optimizing, an improved charge pumping current curve is obtained.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2013.08a
• /
• pp.99-99
• /
• 2013

In this talk, I will present two research works in progress, which are: i) mapping of piezoelectric polarization and associated charge density distribution in the heteroepitaxial InGaN/GaN multi-quantum well (MQW) structure of a light emitting diode (LED) by using inline electron holography and ii) in-situ observation of the polarization switching process of an ferroelectric Pb(Zr1-x,Tix)O3 (PZT) thin film capacitor under an applied electric field in transmission electron microscope (TEM). In the first part, I will show that strain as well as total charge density distributions can be mapped quantitatively across all the functional layers constituting a LED, including n-type GaN, InGaN/GaN MQWs, and p-type GaN with sub-nm spatial resolution (~0.8 nm) by using inline electron holography. The experimentally obtained strain maps were verified by comparison with finite element method simulations and confirmed that not only InGaN QWs (2.5 nm in thickness) but also GaN QBs (10 nm in thickness) in the MQW structure are strained complementary to accommodate the lattice misfit strain. Because of this complementary strain of GaN QBs, the strain gradient and also (piezoelectric) polarization gradient across the MQW changes more steeply than expected, resulting in more polarization charge density at the MQW interfaces than the typically expected value from the spontaneous polarization mismatch alone. By quantitative and comparative analysis of the total charge density map with the polarization charge map, we can clarify what extent of the polarization charges are compensated by the electrons supplied from the n-doped GaN QBs. Comparison with the simulated energy band diagrams with various screening parameters show that only 60% of the net polarization charges are compensated by the electrons from the GaN QBs, which results in the internal field of ~2.0 MV cm-1 across each pair of GaN/InGaN of the MQW structure. In the second part of my talk, I will present in-situ observations of the polarization switching process of a planar Ni/PZT/SrRuO3 capacitor using TEM. We observed the preferential, but asymmetric, nucleation and forward growth of switched c-domains at the PZT/electrode interfaces arising from the built-in electric field beneath each interface. The subsequent sideways growth was inhibited by the depolarization field due to the imperfect charge compensation at the counter electrode and preexisting a-domain walls, leading to asymmetric switching. It was found that the preexisting a-domains split into fine a- and c-domains constituting a $90^{\circ}$ stripe domain pattern during the $180^{\circ}$ polarization switching process, revealing that these domains also actively participated in the out-of-plane polarization switching. The real-time observations uncovered the origin of the switching asymmetry and further clarified the importance of charged domain walls and the interfaces with electrodes in the ferroelectric switching processes.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 1992.05a
• /
• pp.82-85
• /
• 1992

In this study, charge pumping method was used to investigate the Si-SiO$_2$interface characteristics of the nonvolatile SNOSFET memory devices, fabricated using the CMOS 1 Mbit processes (1.2$\mu\textrm{m}$ design rule), with thin oxide layer of 30${\AA}$ thick and nitride layer of 525${\AA}$ thick on the n-type silicon substrate (p-channel). Charge pumping current characteristics with the pulse base level were measured for various frequencies, falling times and rising times. By means of the charge dynamics in a non-steady state, the average Si-SiO$_2$interface state density and capture cross section were determined to be 3.565${\times}$10$\^$11/cm$\^$-2/eV$\^$-1/ and 4.834${\times}$10$\^$-16/$\textrm{cm}^2$, respectively. However Si-SiO$_2$ interface state densities were disributed 2.8${\times}$10$\^$-11/～5.6${\times}$10$\^$11/cm$\^$-2/～6${\times}$10$\^$11/cm$\^$-2/eV$\^$-1/ in the lover half of energy gap.