• Bulletin of the Korean Chemical Society
• /
• 제14권6호
• /
• pp.740-743
• /
• 1993

By considering both electron-electron and electron-lattice interactions, the effect of charge transfer on the bond structure and electronic states of $C_{60}$ is studied without configuration limitation. The results show that the electron-electron interaction does not eliminate the layer structure of the bond distortion and the self-trapping of transferred electrons. For charged ${C_{60}}^{2-}$, there exist two localized electronic states, which possess laminar wave functions, and four nonequivalent groups of carbon atoms, which induce a fine-structure in the NMR spectrum line.

• Bulletin of the Korean Chemical Society
• /
• 제16권3호
• /
• pp.243-248
• /
• 1995

Single crystal EPR spectra of K12[As2W18O66Cu3(H2O)2]${\cdot}$11H2O exhibit an orientation-dependent fine structure of an S = 3/2 system which is accounted for by the exchange and magnetic dipole interactions among the three Cu2+ ions. The hyperfine structure and the lines from the S = 1/2 manifolds have not been observed. The isotropic exchange parameters determined from the magnetic susceptibility data at 5-300 K are J1 = J2 =-7.8 cm-1. The magnitude of J values suggests that the unpaired electrons on three Cu2+ ions interact through a sequence of six bonds involving two tungsten atoms and three oxygen atoms. The Cu-Cu distance, 4.37 $\AA$, determined from the EPR spectra is considerably smaller than the value from the X-ray crystal structure determination, 4.76 $\pm$ 0.03 $\AA$, indicating that the point-dipole model underestimates the dipolar interaction.

• Bulletin of the Korean Chemical Society
• /
• 제35권3호
• /
• pp.775-782
• /
• 2014

The importance of including spin-orbit interactions for the correct description of structures and vibrational frequencies of haloiodomethanes is demonstrated by density functional theory calculations with spin-orbit relativistic effective core potentials (SO-DFT). The vibrational frequencies and the molecular geometries obtained by SO-DFT calculations do not match with the experimental results as well as for other cations without significant relativistic effects. In this sense, the present data can be considered as a guideline in the development of the relativistic quantum chemical methods. The influence of spin-orbit effects on the bending frequency of the cation could well be recognized by comparing the experimental and calculated results for $CH_2BrI$ and $CH_2ClI$ cations. Spin-orbit effects on the geometries and vibrational frequencies of $CH_2XI$ (X=F, Cl, Br, and I) neutral are negligible except that C-I bond lengths of haloiodomethane neutral is slightly increased by the inclusion of spin-orbit effects. The $^2A^{\prime}$ and $^2A^{{\prime}{\prime}}$ states were found in the cations of haloiodomethanes and mix due to the spin-orbit interactions and generate two $^2E_{1/2}$ fine-structure states. The geometries of $CH_2XI^+$ (X=F and Cl) from SO-DFT calculations are roughly in the middle of two cation geometries from DFT calculations since two cation states of $CH_2XI$ (X=F and Cl) from DFT calculations are energetically close enough to mix two cation states. The geometries of $CH_2XI^+$ (X=Br and I) from SO-DFT calculations are close to that of the most stable cation from DFT calculations since two cation states of $CH_2XI$(X=Br and I) from DFT calculations are energetically well separated near the fine-structure state minimum.

• 한국콘크리트학회:학술대회논문집
• /
• 한국콘크리트학회 2009년도 춘계 학술대회 제21권1호
• /
• pp.337-338
• /
• 2009

본 연구는 마이크로파 가열기술 및 마찰 마쇄 작용에 의한 순환잔골재 표면에 고착되어 있는 시멘트 페이스트를 효율적으로 분리, 제거함으로써 구조체 콘크리트용 고품질 순환잔골재를 생산하는데 그 목적을 두었다.

• 공업화학
• /
• 제22권4호
• /
• pp.405-410
• /
• 2011

본 연구에서는 고용량 EDLC 전극의 제조를 위하여 전극의 활물질인 활성탄소에 $NF_3$ 가스를 이용하여 아미노불소화 반응을 유도하였다. 또한, 아미노불소화 반응에 의한 활성탄소의 기공 및 표면화학적 특성 변화와 그로부터 제조된 활성탄소전극의 비정전용량 특성 변화에 대하여 고찰하였다. 활성탄소의 아미노불소화 반응은 재료의 표면 기공특성을 저하시키지 않고 비표면적 및 기공부피 등의 기공특성을 유지시키면서 활성탄소의 표면에 전기화학적 특성의 향상에 도움이 되는 질소 및 불소 관능기를 효과적으로 도입시켰다. 1 at% 이하의 질소 및 불소 관능기가 도입된 활성탄소전극 (E-NF100AC)은 2 mV/s의 전압주사속도 조건에서 528 (${\pm}9$) F/g의 비정전용량으로 미처리 활성탄소전극(E-RAC)과 비교하여 약 122%의 용량증대효과를 나타내었다. 반면에, E-NF200AC의 조건에서는 1 at% 이상, 과량의 불소 관능기가 도입됨에 따라 E-NF100AC에 비하여 용량이 감소하였으며 이러한 결과로부터 적당량의 질소 및 불소 관능기 도입이 활성탄소전극의 비정전용량을 효과적으로 증가시킴을 확인할 수 있었다.

• Bulletin of the Korean Chemical Society
• /
• 제33권5호
• /
• pp.1517-1522
• /
• 2012

Anion effects on structures of $Cd^{II}$ complexes containing 2,2'-bipyridine (2,2'-bpy) ligands have been studied, and compared with $Zn^{II}$-(2,2'-bpy) complexes. For each anion, different structures have been obtained in both $Zn^{II}$-(2,2'-bpy) and $Cd^{II}$-(2,2'-bpy). Polymeric structures of $Cd^{II}$-2,2'-bpy complexes can be produced by hydrogen bonding interactions as shown in $Zn^{II}$-2,2'-bpy complexes. In addition, the bigger size of a $Cd^{II}$ ion gives higher coordination numbers forming variety of structures, and it makes that chlorides can act as bridging ligands to form a one-dimensional structure. The compound $\mathbf{5}$ catalyzed efficiently the transesterification of a variety of esters with methanol, while the rest of the compounds have displayed very slow conversions. In addition, the emission bands of complexes $\mathbf{1}$, $\mathbf{2}$, $\mathbf{4}$, and $\mathbf{6}$ are blue-shifted compared to the corresponding ligand 2,2'-bpy, whereas $\mathbf{3}$ and $\mathbf{5}$ showed the similar emission observed for the ligand.

• Carbon letters
• /
• 제12권2호
• /
• pp.95-101
• /
• 2011

To investigate new applications for illite as an additive for carbon-based composites, the composites were prepared with and without illite at different heat-treatment temperatures. The effects of the heat-treatment temperature on the chemical structure, microstructure, and thermal oxidation properties of the resulting composites were studied. As the heat-treatment temperature was increased, silicon carbide SiC formation via carbothermal reduction increased until all the added illite was consumed in the case of the samples heat-treated at $2,300^{\circ}C$. This is attributed to the intimate contact between the $SiO_2$ in the illite and the phenol carbon precursor or the carbon fibers of the preform. Among composites prepared at all temperatures, those with illite addition exhibited fewer pores, voids, and interfacial cracks, resulting in larger bulk densities and lower porosities. A delay of oxidation was not observed in the illite-containing composites prepared at $2,300^{\circ}C$, suggesting that the illite itself absorbed energy for exfoliation or other physical changes. Therefore, if the illite-containing C/C composites can reach a density generally comparable to that of other C/C composites, illite may find application as a filler for C/C composites. However, in this study, the illite-containing C/C composites exhibited low density, even when prepared at a high heat-treatment temperature of $2300^{\circ}C$, although the thermal oxidation of the resulting composites was improved.

• Carbon letters
• /
• 제11권4호
• /
• pp.293-297
• /
• 2010

To investigate new potential application of a clay material for C/C composites, illite added C/C composites were prepared with various illite contents. The improvement of filler effect by illite size reduction was also investigated using wet ballmilling by evaluating illite/phenolic resin infiltration using bulk density and porosity measurements, chemical structural changes of the composites using XRD, and thermal oxidation stability in air of the composites using TGA. The size reduction of illite resulted in narrower particle size distribution and improved illite infiltration into carbon preform. And the resultant C/C composites prepared with illite had even more improved thermal oxidation stability in air, showing more increased IDTs up to $100^{\circ}C$, compared to those of the C/C composites with pristine illite, due to the SiC formation through carbothermal reduction between illite and carbon materials. The illite induced delay in oxidation of the illite-C/C composites was also observed and the delayed oxidation behavior was attributed to the layered structure of illite, which improved illite/phenol resin infiltration. Therefore, the potential use of illite as filler to improve oxidation stability of C/C composite can be promising. And the size reduction of illite can improve its effect on the desired properties of illite-C/C composites even more.

• Journal of Electrochemical Science and Technology
• /
• 제2권1호
• /
• pp.8-13
• /
• 2011

Interfacial compatibility between the Si-Cu electrode and diluted ionic liquid electrolyte containing 50 vol.% of 1M lithium bis(trifluoromethanesulfonyl)imide (LiTFSI)/1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide (MPP-TFSI) and 50 vol.% dimethyl carbonate (DMC) in a lithium cell and dilution effect on surface chemistry are examined. ex-situ ATR FTIR analysis results reveal that the surface of the Si-Cu electrode cycled in the diluted ionic liquid electrolyte is effectively passivated with the SEI layer mainly composed of carboxylate salts-containing polymeric compounds produced by the decomposition of DMC. Surface species by the decomposition of TFSI anion and MPP cation are found to be relatively in a very low concentration level. Passivation of electrode surface with the SEI species contributes to protect from further interfacial reactions and to preserve the electrode structure over 200 cycles, delivering discharge capacity of > 1670 $mAhg^{-1}$ and capacity retention of 88% of maximum discharge capacity.

• 전기화학회지
• /
• 제11권4호
• /
• pp.268-272
• /
• 2008

본 연구에서는 $LiFePO_4$의 입자크기를 조절함으로써 우수한 전극특성을 나타낼 수 있도록 최적의 입자크기($50{\sim}100\;nm$)를 가지는 $LiFePO_4$ 양극 활물질을 전기방사법을 이용하여 합성하였다. XRD 분석결과 FeP, $Fe_2P$ 등의 불순물이 존재하지 않는 Pnma의 공간군을 가지는 잘 발달된 사방정 구조의 $LiFePO_4$가 합성됨을 확인하였으며, SEM 분석을 통하여 시료의 입자형태 및 크기를 관찰하였다. $0.1\;mA/cm^2$의 전류밀도와 $2.8{\sim}4.0\;V$의 전위영역에서 충 방전 테스트 수행시 135 mAh/g의 초기 방전용량을 나타내었으며, 50 싸이클 후에도 99.9% 이상의 용량 보존율을 보이는 우수한 싸이클 특성을 나타내었다.