• Korean Journal of Crystallography
• /
• v.11 no.3
• /
• pp.176-181
• /
• 2000

Computer-based atomistic simulation methods are applied to address quantitatively the crystal defect chemistry of strontium hexaaluminate, SrAl/sub 12/O/sub 19/. Our calculations show that oxygen Frenkel disorder is the dominant intrinsic defect mode to be expected in the multi-component oxide, though Schottky disorder may also exist. When La and Mg enter into SrAl/sub 12/O/sub 19/. Mg prefers to occupy Al(3)4f tetrahedral sites in the magnetoplumbite structure. Our calculations also indicate that O/sub Sr/ defect is improbable in the structure.

• Bulletin of the Korean Chemical Society
• /
• v.7 no.5
• /
• pp.341-346
• /
• 1986

The electrical conductivity of the system ${\alpha}-Fe_2O_3-CoO$ was measured in the temperature range 200-1000$^{\circ}C$ and PO$_{2}$ range 10$^{-7}-2{\times}10^{-1}$ atm. Possible defect models were suggested on the basis of conductivity data, which were measured as a function of temperature and of oxygen partial pressure. The observed activation energies were 0.50 eV and 1.01 eV in the low- and high-temperature regions, respectively. The observed conductivity dependences on PO$_{2}$ were ${\sigma}\;{\alpha}\;PO_2^{-1/6}$ in the PO$_{2}$ range $10^{-7}-10^{-4}$ atm and ${\sigma}\;{\alpha}\;PO_2^{-1/4}$ at PO$_{2}$ 's of $10^{-4}-2{\times}10^{-1}$ atm at temperatures from 300-1000$^{\circ}C$. An extrinsic electron conduction due to an Vo defect and an intrinsic electron conduction due to an Fei' defect were suggested at different temperature and oxygen partial pressure regions, respectively.

• Journal of the Korean Ceramic Society
• /
• v.47 no.2
• /
• pp.99-105
• /
• 2010

The electrical transport properties of mayenite ($Ca_{12}Al_{14}O_{33}$ or $12CaO{\cdot}7Al_2O_3$; mostly abbreviated as $C_{12}A_7$) can be controlled in a wide range by varying the oxygen deficiency: At high temperatures mayenite becomes either an oxygen solid electrolyte, a mixed ionic/electronic conductor or an inorganic electride with metal-like properties upon chemical reduction (removing oxygen). The underlying defect chemistry can be understood on the basis of a relatively simple model-despite the complex cage structure: A point defect model based on the assumption that the framework $[Ca_{12}Al_{14}O_{32}]^{2+}$ acts as a pseudo-donor describes well the high temperature transport properties. It accounts for the observed conductivity plateau at higher oxygen activities and also describes the experimentally observed oxygen activity dependence of the electronic conductivity with -1/4 slope at temperatures between 800 and $1000^{\circ}C$. Doping effects in mayenite are still not well explored, and we review briefly the existing data on doping by different elements. Hydration of mayenite plays a crucial role, as Mayenite is hygroscopic, which may be a major obstacle for technical applications.

• Bulletin of the Korean Chemical Society
• /
• v.31 no.1
• /
• pp.162-167
• /
• 2010

We investigated the adsorption and desorption characteristics of benzene molecules on $Si(001)-2{\times}n$ surfaces using a variable-low temperature scanning tunneling microscopy. When benzene was adsorbed on a $Si(001)-2{\times}n$ surface at a low coverage, five distinct adsorption configurations were found: tight-binding (TB), standard-butterfly (SB), twisted-bridge, diagonal-bridge, and pedestal. The TB and SB configurations were the most dominant ones and could be reversibly interconverted, diffused, and desorbed by applying an electric field between the tip and the surface. The population ratios of the TB and SB configurations were affected by the benzene coverage: at high coverage, the population ratio of SB increased over that of TB, which was favored at low coverage. The desorption yield decreased with increasing benzene coverage and/or density of vacancy defect. These results suggest that the interaction between the benzene molecules is important at a high coverage, and that the vacancy defects modify the adsorption and desorption energies of the benzene molecules on Si(001) surface.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.2
• /
• pp.353-356
• /
• 2014

We fabricated organic photovoltaic (OPV) based on ZnO ripple structure on indium tin oxide as electron-collecting layers and PTB7-F20 as donor polymer. In addition, atomic layer deposition (ALD) was used for preparing additional ZnO layers on rippled ZnO. Addition of 2 nm-thick ALD-ZnO resulted in enhanced initial OPV performance and stability. Based on photoluminescence results, we suggest that ALD-ZnO layers reduced number of surface defect sites on ZnO, which can act as electron-hole recombination center of OPV, and increased resistance of ZnO towards surface defect formation.

• Bulletin of the Korean Chemical Society
• /
• v.6 no.1
• /
• pp.11-15
• /
• 1985

Electrical conductivites of polycrystalline yttrium sesquioxides containing 1.6 and 3.2 mol % of holmium sesquioxdes have been measured from 650 to $1050^{\circ}C$ under oxygen partial pressures of $1{\times}10^{-5}$ to $2{\times}10^{-1}$ atm. Plots of log conductivity vs. 1/T at constant oxygen partial pressures are found to be linear away from the two inflection points. The low- and high-temperature dependences of conductivity show different defect structures of yttrium sesquioxide. The plots of log conductivity vs. log $PO_2$ are found to be linear at $PO_{2'}$s of $10^{-5}$ to $10^{-1} atm. The electrical conductivity dependences on $PO_2$ are found to be $1}5.3$ at $950-1050^{\circ}C$, $\frac{6}{1}$ at $800-950^{\circ}C$ and ($\frac{6.2}{1}$) - ($\frac{6.5}{1}$) at $650-800^{\circ}C$, respectively. The defect structures and conduction mechanisms have been suggested.

• The Korean Journal of Ceramics
• /
• v.4 no.2
• /
• pp.156-161
• /
• 1998

We have measured changes of the non-stoichiometry, $\Delta\delta$, in Fe-doped nicked oxide , by thermogravimetry for four iron fractions, x=0.01, 0.031, 0.057 and 0.10, and three temperatures, T=1273, 1373 and 1473 K. The obtained data can be modelled by a defect structure in which substitutional trivalent iron ions, FeNi, are compensated by cation vacancies, $V_{Ni}$", and (4:1)-clusters. These clusters consist of tetravalent interstitial iron, $Fe_i\;^4$

• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.75-79
• /
• 2016

A helical nanosturctrue can be obtained by self-assembly method. Utilizing DPD simulation coarse-grained model, we patterned 2D layer nanosheets with repeated diagonal defects and grafts, and programed to self-roll into hollow helix structure. The defected pattern side caused anisotropy, and formed helix or helix-like structure. This opens the possibility to control the helix pitch or cavity radius. In this work, we designed several patterns about diagonal defect with a variety of defect side densities and defect widths and then simulation was carried out. Thus, our results have that parameters are affecting self-assembly of nanosheets and their conformation.

• The Korean Journal of Ceramics
• /
• v.4 no.2
• /
• pp.61-67
• /
• 1998

The significance of point defects as relevant centers concerning electrochemical function is highlighted. Starting from the most simple case of dilute equilibrium bulk defect chemistry, influence of defect interaction and in particular the impact of interfaces on point defect redistribution are considered. Then recent progress in the field of kinetics in bulk and at boundaries is discussed. Finally, selected applications with emphasis on battery and sensor technology are presented.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2011.08a
• /
• pp.203-203
• /
• 2011

The importance of stepped single-crystal surfaces as model catalysts has been well recognized [1]. We re-investigated the adsorption properties of $H_2$ and CO, most important species in platinum-based catalysts, on nearly defect-free and highly stepped surfaces of one and the same Pt(111) crystal. While both being symmetric and single-peaked from the nearly defect-free surface, temperature-programmed desorption (TPD) spectra from the highly stepped surface saturated at 90 K with H and CO were triply- and doubly-peaked, respectively. Once pre-adsorbed, CO preempted step and then terrace sites, inhibiting the dissociative $H_2$ adsorption completely. Pre-adsorbed H inhibited the CO adsorption on terrace sites only, leaving defect sites intact for CO adsorption even at the saturation H precoverage. On defect-free Pt(111), while pre-adsorbed CO inhibited the dissociative $H_2$ adsorption completely, pre-adsorbed H could not inhibit the CO adsorption completely. These intriguing, but interesting results are discussed in terms of energetics/kinetics and the role of surface step sites in the dissociative adsorption of $H_2$ on Pt(111) [2].