• Journal of Magnetics
• /
• 제15권2호
• /
• pp.51-55
• /
• 2010

The electronic and magnetic properties of Cu-doped GaN with a Cu concentration of 6.25% and 12.5% are examined theoretically using the full-potential linear muffin-tin orbital method. The magnetic moment of Cu atoms decreases with increasing Cu concentration. The spin-polarization of Cu atoms is reduced due to the Cu d-d interaction depending on the distance between the nearest neighbouring Cu atoms. Cu atoms exhibits a clustering tendency in GaN. For Cu-adsorbed GaN thin films with a surface coverage of 0.25, the ferromagnetic state is found to be the energetically favourable state with an induced magnetic moment of $0.54\;{\mu}_B$ per supercell.

• Bulletin of the Korean Chemical Society
• /
• 제23권2호
• /
• pp.286-290
• /
• 2002

Hydrogen atom production channels from photodissociation of benzene, phenylacetylene, and benzaldehyde at 243 nm have been investigated by detecting H atoms using two photon absorption at 243.2 nm and induced fluorescence at 121.6 nm. Translational energies of the H atoms were measured by Doppler broadened H atom spectra. By absorption of two photons at 243 nm, the H atoms are statistically produced from benzene and phenylacetylene whereas the H atoms from the aldehyde group in benzaldehyde are produced from different pathways. The possible dissociation mechanisms are discussed from the measured translational energy releases.

• 한국진공학회지
• /
• 제7권s1호
• /
• pp.183-189
• /
• 1998

A new computer simulation method for film growth, the kinetic Monte Carlo simulation in combination with the results obtained from molecular dynamics simulation for the transient process induced by deposited atoms, was developed. The behavior of energetic atom in Au/Au(100) thin film deposition was investigated by the method. The atomistic mechanism of energetic atom deposition that led to the smoothness enhancement and the relationship between the role of transient process and film growth mechanism were discussed. We found that energetic atoms cannot affect the film growth mode in layer-by-layer at high temperature. However, at temperature of film growth in 3-dimensional mode and in quasi-two-dimensional mode, energetic atoms can enhance the smoothness of film surface. The enhancement of smoothness is caused by the transient mobility of energetic atoms and the suppression for the formation of 3-dimensional islands.

• 한국진공학회지
• /
• 제6권S1호
• /
• pp.59-65
• /
• 1997

Efficient Si(100) etching by thermal H atoms at low substrate temperatures has been achieved. Gas-phase etching product $SiH_4$(g) upon H atom bombardment resulting from direct abstraction of $SiH_3$(a) by impinging H atoms was detected with a quadrupole mass spectrometer over the substrate temperature range of 105-408 K Facile depletion of all surface silyl ($SiH_3$) groups the dissociative adsorption product of disilane ($Si_2H_6$) at 105K from Si(100)2$\times$1 by D atoms and continuous regeneration and removal of $SiD_3$(a) were all consumed. These results provide direct evidence for efficient silicon surface etching by thermal hydrogen bombardment at cryogenic temperatures as low as 105K We attribute the high etching efficiency to the formation and stability of $SiH_3$(a) on Si(100) at lowered surface temperatures allowing the $SiH_3$(a) abstraction reaction by additional H atom to produce $SiH_4$((g).

• 생약학회지
• /
• 제11권3_4호통권43호
• /
• pp.153-162
• /
• 1980

1) The hydroxy-substitution in the simple phenolic compounds follows an additivity rule in the chemical shifts of their aromatic carbon atoms. In para-and ortho-effects is a good agreement between calculated and measured values, but the meta-effect is not certain. 2) The additivity rule was applied to assign the chemical shifts of catechins. 3) The nuclear overhauser effect was applied to assign the chemical shifts of C-8 and C-6 atoms of catechins and their polymer. The signal of C-8 is lower in intensity and appear in lower field than C-6. 4) The results of the NOE were applied to determine the bonding positions of catechin units in the catechin dimer and trimer. The bonding positions are C-8a and C-8b atoms of the second and third catechin units. 5) It was tried to determine the conformation of the catechin dimer and trimer by analysing the signal shapes of C-3' and C-4' atoms in the catechol moieties. The catechol moieties lie in opposite side in the dimer and trimer structure. A combined analysis of $^{13}C-and\;^1H-NMR$ results lead to the suggestion that such a catechin polymer is a zigzag planar form.

• Journal of Magnetics
• /
• 제18권4호
• /
• pp.375-379
• /
• 2013

The electronic and the magnetic properties of (001) surface of $KCaN_2$ half-metallic compound with full-Heusler structure are studied with the use of a full-potential linearized augmented plane wave method. Two possible terminations of the surface are considered and only the one with N atoms in the topmost layer is found to retain the half-metallic properties of the bulk. The magnetic properties of N-terminated surface are enhanced compared with the properties of the bulk. The calculated magnetic moments on the N atoms in the $KCaN_2$ are 1.26 ${\mu}_B$ in the bulk and 1.90 ${\mu}_B$ at the surface. The subsurface metal atoms are also slightly polarized. In the surface terminated with metal atoms, not only the half-metallicity is destroyed, but also the magnetic properties of the system are weakened.

• Transactions on Electrical and Electronic Materials
• /
• 제2권3호
• /
• pp.1-6
• /
• 2001

A simulation method is proposed to study the amorphous structure of carbon nitride. The material properties of a non-uniform nitrogen distribution in an amorphous CN matrix can be studied. The cohesive energy of a group of randomly generated atoms can be minimized to find the relative positions of atoms. From the calculated configuration of atoms, many properties of amorphous carbon nitride can be calculated such as bulk modulus, P-V curve, sp$^3$/sp$^2$ ratio of carbon, and vibrational spectra. The calculation shows that the cohesive energy of non-uniform nitrogen distribution is lower than that of a uniform distribution. This may suggest that the regular structure of carbon nitride can at most be metastable. It is not easy to incorporate nitrogen atoms into a carbon matrix.

• 분석과학
• /
• 제14권6호
• /
• pp.535-539
• /
• 2001

One-dimensional coordination polymer of cadmium(II) complex, $[Cd(SCN)_2(C_4H_6N_2]_n$, has been prepared and characterized by X-ray single crystallography. Structure analysis reveals that each cadmium(II) atom is six-coordinated in distorted octahedral fashion with $CdS_2N_4$ composition. $CdS_2N_4$ composition contains two S and two N atoms from four thiocyanates and tow N atoms from two 4-methylimidazole ligands. Central cadmium(II) atoms are run in parallel to the a-axis and are doubly bridged with neighboring cadmium(II) atoms by the thiocyanate and isothiocyanate ligands. Thus, this complex has a one-dimensional polymer structure in which the 4-methylimidazole is in the trans conformation.

• 한국전기전자재료학회논문지
• /
• 제24권10호
• /
• pp.784-789
• /
• 2011

A linear spring model, where the interactions among atoms are assumed to be isotropic and elastic, is employed for the study of non-polar optical phonon scattering in the valence band of alloy semiconductors. The force equations of n atoms are used in the spring model for the consideration of the random distribution of constituent atoms in an alloy semiconductor. When the number of atoms in a unit cell is assumed to be two based on the experimental result, the optical deformation potent is valid for compound semiconductors as well as alloy semiconductors.

• Current Optics and Photonics
• /
• 제6권6호
• /
• pp.590-597
• /
• 2022

We carry out numerical simulations of the responses of planar metamaterials composed of metamolecules under obliquely incident terahertz waves. A Fano-like-resonant planar metamaterial, with two types of resonance modes originating from the two meta-atoms constituting the meta-molecules, exhibits high performance in terms of resonance strength, as well as the outstanding ability to manipulate the resonance frequency by varying the incident angle of the terahertz waves. In the structure, the fundamental electric dipole resonance associated with Y-shaped meta-atoms is highly tunable, whereas the inductive-capacitive resonance of C-shaped meta-atoms is relatively omnidirectional. This is attributed to the electric near-field coupling between the two types of meta-atoms. Our work provides novel opportunities for realizing terahertz devices with versatile functions, and for improving the versatility of terahertz sensing and imaging systems.