• Journal of Integrative Natural Science
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• v.8 no.3
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• pp.192-203
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• 2015

In view of the growing medicinal importance of pyrazole and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 2-Benzyl-3-[3-(4-bromo-phenyl)-1-phenyl-1H-pyrazol-4yl]-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-C]pyrrole-1-carboxylic acid ethyl ester ($C_{37}H_{31}BrN_4O_4$, H2O). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group $P{\hat{i}}$ with unit cell dimension $a=13.361(18){\AA}$, $b=13.424(17){\AA}$ and $c=21.649(2){\AA}$ [${\alpha}=80.745(9)^{\circ}$, ${\beta}=79.770(10)^{\circ}$ and ${\gamma}=60.788(6)^{\circ}$]. The pyrazole ring adopts planar conformation. The sum of the bond angles at nitrogen atom of the pyrazole ring indicates the $Sp^2$ hybridized state. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.476-476
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• 2011

Introduction of CNTs into a metal matrix has been considered to improve the mechanical properties of the metal matrix. However, the binding energy between metals and pristine CNTs wall is known to be so small that the interfacial slip between CNTs and the matrix occurs at a relatively low external stress. The interfacial strength between CNT and metal matrix is thus one of the key factors for successful development of the CNT/metal composites. Defective or functionalized CNT has been considered to enhance the interfacial strength of nanocomposites. In the present work, we design the various realistic hybrid structures of the single wall CNT/Cu complexes and characterize the interaction between single wall CNTs and Cu nano-particle and Cu13 cluster using first principle calculations. The characteristics of functionalized CNTs with various surface functional groups, such as -COOH, -OH, and -O interacting with Cu are investigated. We found that the binding energy can be enhanced by the surface functional group including oxygen since the oxygen atom can mediate and reinforce the interaction between carbon and Cu. These results strongly support the recent experimental work which suggested the oxygen on the interface playing an important role in the excellent mechanical properties of the CNT/Cu composite.

• Journal of the Korean Magnetics Society
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• v.16 no.3
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• pp.178-181
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• 2006

We have investigated the Mn concentration-dependent structural, optical, magnetic properties in IV-VI diluted magnetic semiconductor $Si_{1-x}Mn_xTe_{1.5} $ crystals prepared by the vertical Bridgman technique. X-ray studies showed the single crystalline hexagonal crystal structure. From the optical absorption measurements energy band gap were found to decreases with increasing x and temperature. From the magnetization measurements the samples had ferromagnetic ordering with Curie temperature $T_C$ about 80 K. With increasing Mn concentration, the average magnetic moments per Mn atom determined from the saturated magnetization increased.

• Carbon letters
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• v.13 no.1
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• pp.34-38
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• 2012

Successful application of graphene requires development of various tools for its chemical modification. In this paper, we present a Raman spectroscopic investigation of the effects of UV light on single layer graphene with and without the presence of $O_2$ molecules. The UV emission from a low pressure Hg lamp photolyzes $O_2$ molecules into O atoms, which are known to form epoxy on the basal plane of graphene. The resulting surface epoxy groups were identified by the disorder-related Raman D band. It was also found that adhesive residues present in the graphene samples prepared by micro-mechanical exfoliation using adhesive tape severely interfere with the O atom reaction with graphene. The UV-induced reaction was also successfully applied to chemical vapor deposition-grown graphene. Since the current method can be readily carried out in ambient air only with UV light, it will be useful in modifying the surfaces of graphene and related materials.

• Advances in nano research
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• v.3 no.2
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• pp.81-96
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• 2015

Octahedral shaped single crystalline undoped and Ga-doped indium oxide nano-and microcrystals were fabricated using vapor-solid growth process. Effects of Ga doping on the crystallinity, defect structure, and optical properties of the nano-/microstructures have been studied using scanning electron microscopy, microRaman spectroscopy, transmission electron microscopy and cathodoluminescence spectroscopy. It has been observed that incorporation of Ga does not affect the morphology of $In_2O_3$ structures due to its smaller ionic radius, and similar oxidation state as that of In. However, incorporation of Ga in high concentration (~3.31 atom %) causes lattice compression, reduces optical band gap and defect induced CL emissions of $In_2O_3$ nano-/microcrystals. The single crystalline Ga-doped, $In_2O_3$ nano-/microcrystals with low defect contents are promising for optoelectronic applications.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.11a
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• pp.571-574
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• 2003

The thin films fabricated by using the layer-by-layer sputtering was compared with the thin film fabricated by using the evaporation method. Re-evaporation in the form of Bi atoms or $Bi_2O_3$ molecules easily bring out the deficiency of Bi atoms in thin film due to the long sputtering time of the layer-by-layer deposition. On the other hand, the respective atom numbers corresponding to BiSrCaCuO phase is concurrently supplied on the film surface in the evaporation deposition process and leads to BiSrCaCuO phase formation. Also, it is cofirmed that by optimizing the deposition condition, each single phase of the Bi2201 phase and the Bi2212 phase can be fabricated, the sticking coefficient of Bi element is clearly related to the changing of substrate temperature and the formation of the Bi2212 phase.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.61-61
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• 2010

In the present work, we present the optimized the hybrid structures of carbon nanotubes (CNTs) and metal nanocomposites including Cu, Al, Co and Ni using the first principle calculations based on the density functional theory. Introduction of CNTs into a metal matrix has been considered to improve the mechanical properties of the metal matrix. However, the binding energy between metals and pristine CNTs wall is known to be so small that the interfacial slip between CNTs and the matrix occurs at a relatively low external stress. The application of defective or functionalized CNTs has thus attracted great attention to enhance the interfacial strength of CNT/metal nanocomposites. Herein, we design the various hybrid structures of the single wall CNT/metal complexes and characterize the interaction between single wall CNTs and various metals such as Cu, Al, Co or Ni. First, differences in the binding energies or electronic structures of the CNT/metal complexes with the topological defects, such as the Stone-Wales and vacancy, are compared. Second, the characteristics of functionalized CNTs with various surface functional groups, such as -O, -COOH, -OH interacting with metals are investigated.We found that the binding energy can be enhanced by the surface functional group including oxygen since the oxygen atom can mediate and reinforce the interaction between carbon and metal. The binding energy is also greatly increased when it is absorbed on the defects of CNTs. These results strongly support the recent experimental work which suggested the oxygen on the interface playing an important role in the excellent mechanical properties of the CNT-Cu composite[1].

• Analytical Science and Technology
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• v.18 no.5
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• pp.391-395
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• 2005

The title complex, $[Cd(N_3)_2(2-ethylimidazole)_2]$, I, has been prepared and characterized by X-ray single crystallography. The complex I crystallizes in the monoclinic system, Cc space group with a = 16.200(3), b = 12.926(3), $c=7.007(1){\AA}$, ${\beta}=102.29(3)^{\circ}$, $V=1433.7(5){\AA}^3$, Z = 4, $R_1=0.0239$ and ${\omega}R_2=0.0604$ for 1874 independent reflections. Cd(II) atom has a slightly distorted octahedral coordination geometry, with four end-on (${\mu}-1$,1) bridging azido ligands and two 2-ethylimidazole ligands bonding through nitrogen atom. The central cadmium(II) atoms are run in parallel to the c-axis and are doubly bridged with neighboring cadmium(II) atoms by the end-on (${\mu}-1$,1) bridging azido ligands. Thus, this complex has a one-dimensional zigzag chain structure in which the 2-ethylimidazole is in the cis conformation.

• Journal of the Korean Chemical Society
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• v.20 no.1
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• pp.3-14
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• 1976

The crystal structure of alicylaldehyde-4-piperidinothiosemicarbazone, $C_{13}H_{l7}N_3OS$, has been determined by single crystal X-ray analysis. The crystals are orthorhombic, space group $P2_12_12_1$, with unit cell dimensions a = 6.52(2), b = 13.42(4), c = 14.92(4)${\AA}$. There are four formular units in a unit cell. The structure was solved by the heavy atom method and refined by isotropic block diagonal least-squares methods to a final R value of 0.10 for 1019 observed reflections. The oxygen atom of the hydroxyl group is involved in two hydrogen bonds, one as donor in the intramolecular O-H${\cdots}$N hydrogen bond and the other as acceptor in the intermolecular N-H${\cdots}$O hydrogen bond, the distances of the hydrogen bonds 2.56 and 3.00${\AA}$ respectively.The molecules are joined into infinite columns by the N-H${\cdots}o$O hydrogen bonds which form spirals along the two fold screw axis parallel to the a axis. The molecular columns are held together by van der Waals forces.

• The KIPS Transactions:PartD
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• v.12D no.6 s.102
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• pp.921-930
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• 2005

In this paper, a general purpose molecular simulation system which has been developed by the author, are described. One of the most advantageous features is that the molecular simulation system can handle a coarse-grained model as well as an all-atom mode. Therefore, we can simulate mesoscopic phenomena as well as microscopic phenomena with the help of Langevin dynamics simulation and dissipative particle dynamics simulation techniques. Thus we could study anesthesia, protein folding, biopolymer flow in microchannel with single framework, which spans from microscopic to mesoscopic scales. We expect that we can also simulate many other bio/nano systems of technological importance which are not feasible by means of molecular dynamics simulation technique. Finally, performance data are shown and a bottleneck is identified for future optimization.