• Journal of the Korean Magnetics Society
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• v.26 no.4
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• pp.119-123
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• 2016

We have studied electronic and magnetic structure of cubane-type Cu magnetic molecule using density functional method. The calculated density of states show that Cu has 3d $x^2-y^2$ hole orbital because of short distances between Cu atom and in-plane 4 ligand atoms. The calculated total energy with in-plane antiferromagnetic spin configuration is lower than those of ferromagnetic configurations. The calculated exchange interaction J between in-plane Cu atoms is much larger than those between out-plane Cu atoms, since the $x^2-y^2$ hole orbital ordering of Cu 3d orbitals induces strong super-exchange interaction between in-plane Cu atoms.

• 한국정보디스플레이학회:학술대회논문집
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• 2006.08a
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• pp.877-881
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• 2006

We obtained sputtering yields for the MgO, $MgAl_2O_4$ and $MgAl_2O_4/MgO$ films using the FIB system. $MgAl_2O_4/MgO$ protective layers have been found to have less $24^{\sim}^30%$ sputtering yield values from 0.24 atoms/ion up to 0.36 atoms/ion than MgO layers with the values from 0.36 atoms/ion up to 0.45 atoms/ion for irradiated $Ga^+$ ion beam whose energies ranged from 10 keV to 14 keV. And $MgAl_2O_4$ layers have been found to have lowest sputtering yield values from 0.88 up to 0.11. It is also found that $MgAl_2O_4/MgO$ and MgO have secondary electron emission $coefficient({\gamma})$ values from 0.09 up to 0.12 for $Ne^+$ ion whose energies ranged from 50 eV to 200 eV.

• The Journal of the Korea institute of electronic communication sciences
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• v.10 no.11
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• pp.1251-1256
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• 2015

In this paper, the processing conditions of the amorphous silicon film growth were investigated the effect in forming the HSG-Si on the surface of the storage electrode. As a result, when the amorphous silicon film phosphorus concentration is greater than $5.5{\pm}0.1E19atoms/cm^3$, HSG-Si is not formed correctly and showed the concentration dependency of HSG formation. Also, the optimum condition of the phosphorus concentration for amorphous silicon and HSG thickness are $4.5E19atoms/cm^3$ and $450{\AA}$, respectively, because of the HSG thickness over the $500{\AA}$ create to bit failure according to a short of the electrodes and the electrode.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.192.2-192.2
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• 2014

Among various dopant candidates, nitrogen (N) atoms are considered as the most effective dopants to improve the diverse properties of graphene. Unfortunately, recent experimental and theoretical studies have revealed that different N-doped graphene (NGR) conformations can result in both p- and n-type characters depending on the bonding nature of N atoms (substitutional, pyridinic, pyrrolic, and nitrilic). To overcome this obstacle in achieving reliable graphene doping, we have carried out density functional theory calculations and explored the feasibility of converting p-type NGRs into n-type by introducing additional dopant candidates atoms (B, C, O, F, Al, Si, P, S, and Cl). Evaluating the relative formation energies of various binary-doped NGRs and the change in their electronic structure, we conclude that B and P atoms are promising candidates to achieve robust n-type NGRs. The origin of such p- to n-type change is analyzed based on the crystal orbital Hamiltonian population analysis. Implications of our findings in the context of electronic and energy device applications will be also discussed.

• Korean Journal of Materials Research
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• v.16 no.8
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• pp.473-478
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• 2006

The coherent interface energies and misfit strain energies of Fe/XN (X=Ti, Zr, Hf) systems were calculated by first principles method. The interface energies in Fe/TiN, Fe/ZrN and Fe/HfN systems were 0.343, 0.114, and 0.030 $J/m^2$, respectively. Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond(DLP/NNBB) model. It was found that the dependence of interface energy on the type of nitride was closely related to changes of the bond energies between Fe, X and N atoms before and after formation of the Fe/XN interfaces. The misfit strain energies in Fe/TiN, Fe/ZrN, and Fe/HfN systems were 0.239, 1.229, and 0.955 eV per 16 atoms(Fe; 8 atoms and XN; 8 atoms). More misfit strain energy was generated as the difference of lattice parameters between the bulk Fe and the bulk XNs increased.

• Journal of the Korean Ceramic Society
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• v.44 no.6 s.301
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• pp.319-324
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• 2007

The structural properties of $SiO_2$ liquid at finite temperatures have been investigated by molecular dynamics (MD) simulations utilizing the Tersoff interatomic potential. During cooling process, the $SiO_2$ liquid structure quenched with a cooling rate of $1.0{\times}10^{11}K/sec$ shows the traditional properties observed in the experiments. The coordination defects of system decrease with decreasing temperature up to 17%. The $SiO_2$ glass quenched up to 1600 K contains defects consisting of the fivefold coordination of Si, and the threefold coordination of O atoms. The calculated diffusion coefficients which are calculated by monitoring. the mean-square displacement of atoms drop to almost zero below 3000 K ($<10^{-6}\;cm^2/sec$) but has a fluctuations at low temperature. The structure properties of $SiO_2$ liquid shows a significant dependence on the temperature during cooling process. Bond-angle distribution at around $120^{\circ}$ originate from the O and Si atoms consisting of the over-coordinated O atoms.

• Bulletin of the Korean Chemical Society
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• v.30 no.7
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• pp.1603-1606
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• 2009

A new 1D oxalato bridged compound Ni(en)(ox)-2$H_2$O, (ox = oxalate; en = ethylenediamine) has been hydrothermally synthesized and characterized by single crystal X-ray diffraction, IR spectrum, TG analysis, and magnetic measurements. In the structure the Ni atoms are coordinated with four oxygen atoms in two oxalate ions and two nitrogen atoms in one ethylenediamine molecule. The oxalate anion acts as a bis-bidentate ligand bridging Ni atoms in cis-configuration. This completes the infinite zigzag neutral chain, [Ni(en)(ox)]. The interchain space is filled by water molecules that link the chains through a network of hydrogen bonds. Thermal variance of the magnetic susceptibility shows a broad maximum around 50 K characteristic of one-dimensional antiferromagnetic coupling. The theoretical fit of the data for T > 20 K led to the nearest neighbor spin interaction J = -43 K and g = 2.25. The rapid decrease in susceptibility below 20 K indicate this compound to be a likely Haldane gap candidate material with S = 1.

• International Journal of CAD/CAM
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• v.7 no.1
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• pp.91-101
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• 2007

To understand the structure of molecules, various computational methodologies have been extensively investigated such as the Voronoi diagram of the centers of atoms in molecule and the power diagram for the weighted points where the weights are related to the radii of the atoms. For a more improved efficiency, constructs like an $\alpha$-shape or a weighted $\alpha$-shape have been developed and used frequently in a systematic analysis of the morphology of molecules. However, it has been recently shown that $\alpha$-shapes and weighted $\alpha$-shapes lack the fidelity to Euclidean distance for molecules with polysized spherical atoms. We present the theory as well as algorithms of $\beta$-shape and $\beta$-complex in $\mathbb{R}^3$ which reflects the size difference among atoms in their full Euclidean metric. We show that these new concepts are more natural for most applications and therefore will have a significant impact on applications based on particles, in particular in molecular biology. The theory will be equivalently useful for other application areas such as computer graphics, geometric modeling, chemistry, physics, and material science.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.12 no.1
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• pp.69-74
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• 1999

We have investigated that the high pretilt angle of the NLC, 4-n-pentyl-4-cyanobiphenyl (5CB), was observed on rubbed polythiophene (PTP) surfaces with alkyl chains with more than 10 carbon atoms; it is attributed to the surface-excluded volume effect by the alkyl chain lengths between the LCs and the PTP surfaces. Next, we investigated that the odd-even effect of the polar anchoring strength in 5CB on rubbed PTP surfaces with alkyl chain lengths has been successfully evaluated. The anchoring strength of 5CB for rubbed PTP surfaces with odd-number is weak compared with even-number up to the 6 carbon atoms in the alkyl chain; however, odd-number is strong compared with even-number above 7 carbon atoms. The weak anchoring strength of 5CB is approximately $1\times10^{-3} (J/m^2$) on rubbed PTP surface with 7 carbon atoms; it is relatively strong anchoring strength. Consequently, we conclude that the odd-even effects of the polar anchoring strength in NLCs are strongly related to the characteristics of the polymer and observed clearly for short alkyl chain lengths.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.150-150
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• 2000

The adsorption geometry and the electronic property of Mg grown at room temperature on the Si(111)-7$\times$7 surface with various coverages have been studied by scanning tunneling microscopy (STM) and low energy electron diffraction (LEED). At low Mg coverage, the Mg atoms preferentially adsorb at the center adatom sites of the faulted half of the Si(111)-7$\times$7 surface. The adsorbed Mg atom acts as nucleophile with respect to Si atoms thus forms a stable ionic bond with the substrate Si atoms. Above 1 Ml, the 7$\times$7 surface starts to be disrupted and an amorphous Mg overlayer is formed. The LEED shows either $\delta$7$\times$7 or 1$\times$1 pattern at this coverage. When more Mg atoms were exposed, a flat and broad {{{{ { 2} over {3 } }}}}{{{{ SQRT { 3} }}}}$\times${{{{ { 2} over {3 } }}}}{{{{ SQRT { 3} }}}}R30$^{\circ}$region evolves. A flat silicide is formed at first and multi-level Mg islands having hexagonal step edges develop with increasing coverage. The scanning tunneling spectroscopy (STS) confirms the electronic properties of these Mg films on the si(111) 7$\times$7 surface at various coverages.