• Journal of the Korean Chemical Society
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• v.55 no.6
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• pp.905-911
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• 2011

The possible minimum structures of $C_{60}(CH_2)_nOH$ (n=0~2) and $C_{60}(OH)_2$have been optimized using density functional theory (DFT) with the 6-311G (d,f) basis set. The harmonic vibrational frequencies and IR intensities are also determined to confirm that all the optimized geometries are true minima. Also zero-point vibrational energies (ZPVE) have been considered to predict the binding energies. The predicted binding energy of $C_{60}CH_2OH$ is about 10 kcal/mol more stable than the binding energy of $C_{60}OH$.

• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2679-2683
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• 2014

Mechanisms underlying the impacts of interactions between carbon nanoparticles (CNPs) and ionic liquids (ILs) on the physicochemical behavior of CNPs need to be more full worked out. This manuscript describes a theoretical investigation at multiple levels on the interactions of fullerene $C_{60}$ with 21 imidazolium-based ILs of varying alkyl side chain lengths and anionic types and their impacts on $C_{60}$ dispersion behavior. Results show that ${\pi}$-cation interaction contributed to mechanism of the $C_{60}$-IL interaction more than ${\pi}$-anion interaction. The calculated interaction energy ($E_{INT}$) indicates that $C_{60}$ can form stable complex with each IL molecule. Moreover, the direction of charge transfer occurred from IL to $C_{60}$ during the $C_{60}$-IL interaction. Quantitative models were developed to evaluate the self-diffusion coefficient of $C_{60}$ ($D_{fullerene}$) in bulk ILs. Three interpretative molecular descriptors (heat of formation, $E_{INT}$, and charge) that describe the $C_{60}$-IL interactions and the alkyl side chain length were found to be determinants affecting $D_{fullerene}$.

• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3195-3200
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• 2010

We have performed molecular dynamics simulations of atomistic models of $C_{60}$ molecules and DMPC bilayer membranes to study the static and dynamic effects of carbon nanoparticles on biological membranes. All four $C_{60}$-membrane systems were investigated representing dilute and concentrated solutions of $C_{60}$ residing either inside or outside the membrane. The concentrated $C_{60}$ molecules in water phase start forming an aggregated cluster. Due to its heavy mass, the cluster tends to adhere on the surface of the bilayer membrane, hindering both translational and rotational diffusion of individual $C_{60}$. On the other hand, once $C_{60}$ molecules accumulate inside the membrane, they are well dispersed in the central region of the bilayer membrane. Because of the homogeneous dispersion of $C_{60}$ inside the membrane, each leaflet is pushed away from the center, making the bilayer membrane thicker. This thickening of the membrane provides more room for both translational and rotational motions of $C_{60}$ inside the membrane compared to that in the water region. As a result, the dynamics of $C_{60}$ inside the membrane becomes faster with increasing its concentration.

• Mass Spectrometry Letters
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• v.2 no.2
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• pp.49-52
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• 2011

Competitive binding of $C_{60}$ and $C_{70}$ to meso-substituted porphyrins was studied by mass spectrometry (MS). Electrospray ionization MS was employed to acquire the mass spectra of 1 : 1 porphyrin-fullerene complexes formed in a mixture of mesosubstituted porphyrin and fullerite to determine the ratio of complexes between $C_{60}$ and $C_{70}$. Matrix-free laser desorption ionization MS was used to obtain the mass spectra of fullerite to measure the mole fraction of $C_{60}$ and $C_{70}$. The binding constant ratio ($K_{70}$/$K_{60}$) was determined from the mass spectral data. The difference in standard Gibbs free energy change, ${\Delta}({\Delta}G^o)_{70-60}$, for the competitive binding of $C_{60}$ and $C_{70}$ was calculated from $K_{70}$/$K_{60}$. Of the five porphyrins, tetraphenyl, tetra(4-pyridyl), tetra(4-carboxyphenyl), tetra(3,5-di-tert-butylphenyl), and tetra(pentafluorophenyl) porphyrins, the first three non-bulky porphyrins yield negative values of ${\Delta}({\Delta}G^o)_{70-60}$, whereas the other two bulky porphyrins result in positive values of ${\Delta}({\Delta}G^o)_{70-60}$. This result indicates that $C_{70}$ binding to porphyrin is thermodynamically favored over $C_{60}$ binding in non-bulky porphyrins, but disfavored in bulky ones. It also suggests that the binding mode of $C_{70}$is different between non-bulky and bulky porphyrins, which is in line with previous experimental findings of the "side-on" binding to non-bulky porphyrins and the $C_{60}$-like "end-on" binding to bulky porphyrins.

• Journal of Power System Engineering
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• v.9 no.4
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• pp.118-123
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• 2005

We have investigated the fabrication of Si nanoparticles and $C_{60}$ thin films by pulsed laser ablation. By atomic force microscopy(AFM), the laser-deposited $C_{60}$ thin film was verified to have surface far smoother than the surfaces of films produced by the conventional evaporation method. The Si deposited at a He atmosphere of 0.2 Torr was with about $60{\AA}$ height of the Si nanoparticles, suggesting that it was uniformly deposited. We observed visible green emissions spectra in the $Si/C_{60}$ multilayer films after laser annealing. It is considered that this green emissions is occurred from SiC particles, which is produced reaction of Si nanoparticles with $C_{60}$ by laser annealing.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.45 no.5
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• pp.19-25
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• 2008

In this study, we fabricated Organic Thin Film Transistors(OTFTs) with $C_{60}$ hole injection layer between organic semiconductor(pentacene) and metal electrode, and we compared the electrical characteristics of OTFTs with/without $C_{60}$. When the $C_{60}$ hole injection layer was introduced, the mobility and the threshold voltage were improved from 0.298 $cm^2/V{\cdot}s$ and -13.3V to 0.452 $cm^2/V{\cdot}s$ and -10.8V, and the contact resistance was also reduced. When the $C_{60}$ is inserted, the hole injection was enhanced because the $C_{60}$ prevent the unwanted chemical reaction between pentacene and Au. Furthermore, we fabricated the OTFTs using Al as their electrodes. When the OTFTs were made by only aluminum electrode, the channel were not mostly made because of the high hole injection barrier between pentacene and aluminum, but when the $C_{60}$ layer with an optimal thickness was applied between aluminum and pentacene, the device performances were obviously enhanced because of the vacuum energy level shift of Al and the consequent decrease of the hole injection barrier which was induced by the interface dipole formation between $C_{60}$ and Al. The mobility and $I_{ON}/I_{OFF}$ current ratio of OTFT with $C_{60}/Al$ electrode were 0.165 $cm^2/V{\cdot}s$ and $1.4{\times}10^4$ which were comparable with the normal Au electrode OTFT.

• Analytical Science and Technology
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• v.8 no.4
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• pp.675-682
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• 1995

Thin films of buckminsterfullerene($C_{60}$) formed by solution drop casting on Pt foil electrode surfaces were studied by cyclic voltammetry(CV) in acetonitrile(MeCN) containing quaternary ammonium or alkali-metal salts as supporting electrolyte. The electrochemical behaviors of $C_{60}$ films are found to be strongly dependent on the nature of the supporting electrolytes, especially with tetrabutyl ammonium perchlorate (TBAP, $NBu_4ClO_4$), and tetrabutyl ammonium tetrafluoroborate ($TBABF_4$, $NBu_4BF_4$). Reasonably stable films are formed into which electrons can be injected. The interaction of $C_{60}$ film with the quaternary ammonium cation may produce the fulleride salts $(TBA^+)(C{_{60}}^-)$ and $(TBA^+)_2(C{_{60}}^{2-})$. The bulk electroreduction with a controlled potential to generate the soluble $C{_{60}}^{3-}$ anions(dark red-brown color) is followed by electrooxidative deposition to produce a neutral $C_{60}$ film on the surface. The peak currents($I_{pc}$ and $I_{pa}$) of these thin film were dramatically decreased with repetitive potential scanning. These results could be explained by the adsorption-desorption phenomena and ion pairing interaction of reduced species($C{_{60}}^-$, and $C{_{60}}^{2-}$) onto the electrode surface. The peak current changes and peak potential shifts of the thin $C_{60}$ film in cyclic voltammograms formed from solution were observed by varying scan rates.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2004.07b
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• pp.1079-1082
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• 2004

CuPc와 ZnPc를 이용하여 이종 접합 구조에서의 광기전 특성을 연구하였다. $CuPc/C_{60}$, $XnPc/C_{60}$의 이종 접합 구조에서 $C_{60}$의 접합 두께 비율을 1:1 (20nm:20nm), 1:2 (20nm:40nm), 1:3 (20nm:60nm)로 가변하여 두께와 물질에 따른 광기전 특성 및 엑시톤 억제층의 효과를 분석하였다. 광원은 500W Xe lamp를 이용하였으며, 광원의 세기는 보정된 radiometer/photometer와 Si-photodiode로 dark, 10, 25, 60, 80 그리고 100mW/$cm^2$로 주사하였다.

• Journal of the Korean Electrochemical Society
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• v.7 no.1
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• pp.16-20
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• 2004

To electropolymerize Polypyrrole(ppy) film modified with fullerene $ions(full^-)$ the cell, Au/5 mM pyrrole, 1mM fullerene, 0.1M $TBABF_4,\;CH_2Cl_2/Pt$, was employed to Prepare the wafer-like type of $electrode/ppy(full^-)ppy(full^-){\ldots}$ electrodes. They were applied to deposit alkali metal ions with the cell of Au(quartz crystal analyzer; QCA)/ppy$(full^-)$, 0.01M metal ion(aq.)/Pt. The depositing rate constant of each ion for $Li^+,\;Na^+,\;K^+,\;Rb^+\;and\;Cs^+$, determined from the first order equation was $1.60\times10^{-8},\;3.13\times10^{-11},\;1.38\times10^{-9},\;2.71\times10^{-11}\;and\;2.98\times10^{-12}mo1.s^{-1}$ respectively. The calculated stoichiometry of the ions determined by quartz crystal microbalance(QCM) at the electrodes was $Li_7C_{60},\;Na_4C_{60},\;K_3C_{60},\;Rb_1C_{60}\;and\;Cs_1C_{60}$ respectively.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.121-121
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• 2010

유기발광소자의 발광 효율을 향상하기 위해 발광층에서 전자와 정공의 효율적인 재결합이 중요하기 때문에 발광층에서 재결합 확률을 높이기 위한 전하의 효율적인 주입과 전송에 대한 연구가 많이 진행되고 있다. 본 연구에서는 전자주입효율을 향상하기 위하여 강한 전자 받게 역할을 하는 플러렌 (C60)과 무기물 절연층인 cesium flouride (CsF) 층을 조합한 무기물 이중 전자주입층을 삽입한 녹색 유기발광소자를 제작하였고, 녹색 유기 발광 소자에 사용하여 발광효율의 변화를 관찰하였다. 큰 쌍극자 모멘트를 갖는 CsF 층은 전기전도성이 좋은 C60 층과 Al 층 사이에 삽입되어 전자의 주입장벽을 낮추어 전자주입 효율을 향상하는 역할을 한다. C60만으로 이루어진 단층 전자 주입층으로 구성된 유기발광 소자는 Al 음극전극과 C60 계면사이에 거칠기가 크기 때문에 누설전류의 크기가 커지며 Al 과 플러렌 C60 의 공유결합 형성으로 인해 전자의 주입이 오히려 저하되는 현상을 보였다. 무기물 절연층인 CsF 층을 C60 과 Al 사이에 삽입한 유기발광소자에서 C60 층은 Cs 원자가 유기물층 내부로 확산되는 것을 감소하였다. 매우 얇은 CsF층을 Al층과 C60층 사이에 삽입함으로써 C60과 Al 사이의 공유결합을 없애고 누설전류를 줄이고 전자주입장벽을 낮추어 전자주입효율이 향상하였다. 전자주입 향상으로 인해 발광층 내에서 전자와 정공간의 비율이 개선되어 유기발광 소자의 발광효율도 증가되고 색안정성이 향상되는 것을 관찰할 수 있었다.