• 한국재료학회지
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• 제21권12호
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• pp.639-643
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• 2011

Zinc oxide as an optoelectronic device material was studied to utilize its wide band gap of 3.37 eV and high exciton biding energy of 60 meV. Using anti-site nitrogen to generate p-type zinc oxide has shown a deep acceptor level and low solubility. To increase the nitrogen solubility in zinc oxide, group 13 elements (aluminum, gallium, and indium) was co-added to nitrogen. The effect of aluminum on nitrogen solubility in a $3{\times}3{\times}2$ zinc oxide super cell containing 72 atoms was investigated using density functional theory with hybrid functionals of Heyd, Scuseria, and Ernzerhof (HSE). Aluminum and nitrogen were substituted for zinc and oxygen sites in the super cell, respectively. The band gap of the undoped super cell was calculated to be 3.36 eV from the density of states, and was in good agreement with the experimentally obtained value. Formation energies of a nitrogen molecule and nitric oxide in the zinc oxide super cell in zinc-rich conditions were lower than those in oxygen-rich conditions. When the number of nitrogen molecules near the aluminum increased from one to four in the super cell, their formation energies decreased to approach the valence band maximum to some degree. However, the acceptor level of nitrogen in zinc oxide with the co-incorporation of aluminum was still deep.

• Bulletin of the Korean Chemical Society
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• 제33권5호
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• pp.1719-1721
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• 2012

We have investigated the $H_2$ adsorption structures and binding energies of the metal (M)-doped (M = Li, Na, K, Mg, and Al) silicon complexes, $M-Si_{19}H_{11}$ and $M-Si_{24}H_{12}$, using density functional calculations. Alkali metals are preferred as doping elements because the Mg-Si and Al-$H_2$ interactions are weak. The maximum numbers of $H_2$ molecules that can be adsorbed are four and five for M=Li and K, respectively. We propose that the K-decorated silicon material might be an effective hydrogen storage material with high hydrogen capacity and high reversibility.

• 한국안전학회지
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• 제27권2호
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• pp.20-24
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• 2012

Experimental studies were performed to investigate the eye injury risks by different BB pellet materials. Four different BB pellet materials were used: plastic (P), silicon (S), rubber (R) and plastic covered with silicon (SR). The BB pellet images penetrating into the gelatine simulant were recorded by a high-speed video camera. The results obtained from the different pellet materials were discussed in terms of impact velocity and penetration depth; threshold velocity and projectile sectional density; eye injury risks by normalized energies. It was found that the P pellets caused higher impact velocity while the lower was SR pellets. The penetration depth and threshold velocity of the pellets were dependent on the impact velocity of the pellets, and the P pellets resulted in the higher eye injury risk while the lower was SP.

• 세라미스트
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• 제10권3호
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• pp.7-14
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• 2007

PbS QDs in glasses have attracted much attention due to the potentials for near-infrared applications. Growth of PbS QDs in the glass is discussed and size of PbS QDs formed in the glass can be tuned by varying the thermal treatment conditions. Hyperbolic-band approximation and four-band envelope function provide good simulation of the exciton energies of PbS QDs. Absorption and photoluminescence of PbS QDs was tuned into $1{\sim}2{\mu}m$ wave-length regime with large full width at half maximum photoluminescence intensity (>160 nm). Photoluminescence intensity of PbS QDs in the glasses was closely related to size of quantum dots, temperature, excitation and defects. Decrease in temperature shifted the photoluminescence bands to shorter wavelength and switched the photoluminescence from darkened state and brightened state.

• The Korean Journal of Ceramics
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• 제7권1호
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• pp.6-10
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• 2001

Ultrafine $(CeO_2)_{0.9}(Gd_2O_3)_{0.1}$ solid solution powders synthesized by the glycine-nitrate process, with specific surface areas of $19-23\;\textrm{m}^2$/g were sintered at $1500^{\circ}C$ for various sintering times and then their electrical characteristics were investigated using AC impedance and four-point probe measurements. The electrical resistivity of the sintered $(CeO_2)_{0.9}(Gd_2O_3)_{0.1}$ bodies showed the minimum value at the sintering time of 10 hrs. The minimum total resistivity of the $(CeO_2)_{0.9}(Gd_2O_3)_{0.1}$ bodies sintered at $1500^{\circ}C$ for 10 hrs seems to result from the lowest activation energy for the electrical resistivity by the combination between the activation energies for the resistivities at the grain interior and grain boundary.

• Bulletin of the Korean Chemical Society
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• 제35권12호
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• pp.3567-3570
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• 2014

The most stable adsorption structures and energies of four tautomers of 3-methyl-5-pyrazolone (keto-1, enol-1, keto-2, and enol-2) on Ge(100) surfaces were investigated using density functional theory (DFT) calculations. The enol-1, keto-2, and enol-2 tautomers, but not the keto-1 tautomer, were found to exhibit stable adsorption structures on the Ge(100)-$2{\times}1$ surface. Of these three adsorption structures, that of enol-2 is the most stable.

• Journal of Magnetics
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• 제10권2호
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• pp.63-65
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• 2005

The $^1H$ NMR spin-lattice relaxation in a series of the organic-inorganic hybrid systems $(C_nH_{2n+1}NH_3)_2SnCl_6$ (n = 8, 10, 12, 14) undergoing two successive phase transitions was studied. A discontinuity characteristic of a first order phase transition was observed at the high-temperature conformational transition. Besides, the spin-lattice relaxation rate below the conformational transition temperature was well fitted by four types of molecular motions, from which the chain-length dependence of the activation energies of the molecular groups was obtained.

• Structural Engineering and Mechanics
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• 제55권2호
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• pp.245-261
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• 2015

A three-dimensional (3-D) method of analysis is presented for determining the free vibration frequencies of eccentric hemi-spherical shells of revolution with variable thickness. Unlike conventional shell theories, which are mathematically two-dimensional (2-D), the present method is based upon the 3-D dynamic equations of elasticity. Displacement components $u_r$, $u_{\Theta}$, and $u_z$ in the radial, circumferential, and axial directions, respectively, are taken to be periodic in ${\theta}$ and in time, and algebraic polynomials in the r and z directions. Potential and kinetic energies of eccentric hemi-spherical shells with variable thickness are formulated, and the Ritz method is used to solve the eigenvalue problem, thus yielding upper bound values of the frequencies by minimizing the frequencies. As the degree of the polynomials is increased, frequencies converge to the exact values. Convergence to three or four-digit exactitude is demonstrated for the first five frequencies of the shells. Numerical results are presented for a variety of eccentric hemi-spherical shells with variable thickness.

• 약학회지
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• 제33권6호
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• pp.350-360
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• 1989

The conformation and activity of the four benzenesulfonyl analogues of 4-aminobenzene-sulfonamide, 4-aminobenzenesulfonic acid, 4-methylbenzenesulfonamide, and 4-methylbenzenesulfonic acid with antibacterial activity on Staphylococcus aureus were studied using an empirical potential function (ECEPP/2) and the hydration shell model. The conformational energies were minimized from the starting conformations which included possible combinations of torsion angles in each molecule. To understand the hydration effect on the conformation of the molecule in aqueous solution, the hydration free energy of each group was calculated and compared each other. The conformational entropies of low-free-energy coformation of benzenesulfonly analogues were computed by a harmonic approximation. From the correlation of lowest-free-energy conformation of each compound and its antibacterial activity, it was found that the hydration of sulfonyl groups and the substituents are the decisive factors to show antibacterial activities.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2006년도 하계종합학술대회
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• pp.567-568
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• 2006

We investigate the structures and the formation energy of inversion domain boundaries (IDBs) using the Tersoff empirical potential. Four kinds of IDBs ( A and B types for IDB* and Holt ) are considered. The IDBs with A type are energetically favorable compared to B type with the structural instability. The IDB* is also more stable than the Holt type in spite of fourfold and eightfold rings of bonds. We calculate the atomic configurations of the Holt IDBs induced by the interactions of the IDB* with the stacking faults $I_1$ and $I_2$. The stacking fault $I_2$ interacted with $I_1$ on the IDB induces the structural transformation from IDB* to Holt type.