• Applied Microscopy
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• v.48 no.4
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• pp.126-127
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• 2018

Carbon has numerous allotropes and various crystalline forms with full dimensionalities such as diamond, graphite, fullerenes, and carbon nanotubes leading a wide range of applications. Since the emerge of graphene consisting of a single atomic layer of carbon atoms, a fabrication of all-carbon-based device with combination of one-, two-, and three-dimensional carbons has become a hot issue. Here, we introduce an ultimate one-dimensional carbon atomic chain. Carbon atomic chains were experimentally created by removing atoms from monolayer graphene sheet under electron beam inside transmission electron microscope (TEM). A series of TEM images demonstrate the dynamics of carbon atomic chains over time from the formation, transformation, and then breakage.

• Advances in nano research
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• v.14 no.3
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• pp.235-246
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• 2023

Nanotechnology, like any other revolutionary innovation in materials science, has significantly influenced the level of competition in sports. Nanotechnology provides various benefits and enormous potential to enhance athletic equipment, making players safer, more comfortable, and more agile. Various sporting equipment is being infused with nanomaterials, including carbon nanotubes (CNTs), silica nanoparticles (SNPs), nanoclays fullerenes, etc., to enhance athlete and equipment performance. Each of these nanomaterials gives athletic equipment an extra benefit like high strength and stiffness, longevity, decreased weight, abrasion resistance, etc. This paper mechanically analysis the structural strength of tennis equipment to avoid injury. As a result, the bending forces are applied to the reinforced structures to investigate their durability.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.645-645
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• 2013

Applying a first-principles computational approach combining density-functional theory and matrix Green's function calculations, we have studied the effects [2+2] cycloaddition olligormerization of fullerene $C_{60}$ chains on their junction charge transport properties. Analyzing first the microscopic mechanism of the switching realized in recent scanning tunneling microscope (STM) experiments, we found that, in agreement with experimental conclusions, the device characteristics are not significantly affected by the changes in electronic structure of $C_{60}$ chains. It is further predicted that the switching characteristics will sensitively depend on the STM tip metal species and the associated energy level bending direction in the $C_{60}-STM$ tip vacuum gap. Considering infinite $C_{60}$ chains, however, we confirm that unbound $C_{60}$ chains with strong orbital hybridizations and band formation should in principle induce a much higher conductance state. We demonstrate that a nanoelectromechanical approach in which the $C_{60}-STM$ tip distance is maintained at short distances can achieve a metal-independent and drastically improved switching performance based on the intrinsically better electronic connectivity in the bound $C_{60}$ chains.

• Bulletin of the Korean Chemical Society
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• v.35 no.6
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• pp.1647-1653
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• 2014

9,10-Bis(bromomethyl)phenanthrene reacted with fullerenes via a Diels-Alder reaction to give phenanthrene-substituted fullerene mono-adducts (PCMA) and bis-adducts (PCBA) as electron acceptors for organic photovoltaic cells (OPVs). The syntheses of the fullerene derivatives were confirmed by $^1H$ $^{13}C$ NMR spectroscopy and MALDI-TOF mass spectrometry. PCMA and PCBA showed better light absorption in the UV-visible region than $PC_{61}BM$. Their electrochemical properties were measured using cyclic voltammetry. Accordingly, the lowest unoccupied molecular orbital (LUMO) energy levels of PCMA and PCBA were -3.66 and -3.57 eV, respectively. Photovoltaic cells were fabricated with a ITO/PEDOT:PSS/poly(3-hexylthiophene)(P3HT):acceptor/LiF/Al configuration, where P3HT and PCBA are the electron donors and acceptors, respectively. The polymer solar cell fabricated using the P3HT:PCBA active layer showed a maximum power conversion efficiency of 0.71%.

• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.899-904
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• 2014

The atomic structures and electronic properties of six classical and nonclassical $H_2O$@$C_{24}$ fullerene regioisomers are systematically studied using the hybrid density functional B3LYP method and M06-2X method with empirical dispersion in conjunction with the 6-31G(d,p) basis sets. The charge transfer, frontier orbitals, dipole moment, energy gap between the HOMO and LUMO, and volume change of the $C_{24}$ cage are analyzed upon encapsulation of a $H_2O$ molecule in each $C_{24}$ regioisomer. All encapsulation processes are endothermic and the relative stabilities of six $C_{24}$ fullerene regioisomers change upon encapsulation of $H_2O$.

• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1005-1010
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• 2014

We have performed DFT calculations to devise some possible fullerene dimers (from $C_{60}$ and $C_{80}$) connected through $C_{24}$ and $C_{36}$ bridge cages with the face-to-face linking model. The fullerene dimers with $C_{36}$ bridges have lower binding energies and greater HOMO-LUMO gaps than those of the fullerene dimers with $C_{24}$ bridges. Also, the replacement of $C_{60}$ cages with $C_{80}$ ones always leads to an increase in binding energies and HOMO-LUMO gaps in these systems. Dimerization of $C_{60}$ and $C_{80}$ fullerenes with $C_{24}$ and $C_{36}$ results in a significant decrease in antiaromaticity of the antiaromatic cages $C_{24}$ and $C_{80}$, and an increase in the aromaticity of the aromatic cages $C_{36}$ and $C_{60}$. Therefore, DFT results indicate that those fullerene dimers involving the initially harshly antiaromatic $C_{24}$ or $C_{80}$ cages are more energetically favorable configuration than the fullerene dimers involving the aromatic $C_{36}$ and $C_{60}$ cages.

• Carbon letters
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• v.27
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• pp.35-41
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• 2018

Surfactant-wrapped separation methods of metallic and semiconducting single-walled carbon nanotubes (SWCNTs) can result in large changes in intrinsic physical and chemical properties due to electronic interactions between a nanotube and a surfactant. Our approach to synthesize SWCNTs with an electronic feature relied on utilizing carbon nanorings, [n] cycloparaphenylenes ([n]CPPs), which are the fundamental unit of armchair type SWCNTs (a-SWCNTs) that possess a metallic feature without any surfactants. To obtain long tubular structures from [n]CPPs, the host-guest complexes formed with well-aligned [n]CPP hosts and various fullerene guests on a silicon substrate were pyrolyzed under an ethanol gas flow at a high temperature with focused-ultraviolet laser irradiation. The pyrolyzed [n]CPPs were observed to transform from nanorings to tubular structures with 1.5-1.7 nm diameters corresponding to the employed diameter of [n]CPPs. Our approach suggests that [n]CPPs are useful for structure-controlled synthesis of SWCNTs.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.7 no.2
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• pp.168-174
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• 2006

We investigated field-effect ion-transport devices based on carbon nanotubes by using classical molecular dynamics simulations under applied external force fields, and we present model schematics that can be applied to the nanoscale data storage devices and unipolar ionic field-effect transistors. As the applied external force field is increased, potassium ions rapidly flow through the nanochannel. Under low external force fields, thermal fluctuations of the nanochannels affect tunneling of the potassium ions whereas the effects of thermal fluctuations are negligible under high external force fields. Since the electric current conductivity increases when potassium ions are inserted into fullerenes or carbon nanotubes, the field effect due to the gate, which can modify the position of the potassium ions, changes the tunneling current between the drain and the source.

• Coupled systems mechanics
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• v.3 no.4
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• pp.329-344
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• 2014

In this work, quantum molecular dynamics simulations (QMD) are preformed to study the hydrogen molecules in three types of carbon nanostructures, $C_{60}$ fullerene, (5,5) and (9,0) carbon nanotubes and graphene layers. Interactions between hydrogen and the nanostructures is of importance to understand hydrogen storage for the development of hydrogen economy. The QMD method overcomes the difficulties with empirical interatomic potentials to model the interaction among hydrogen and carbon atoms in the confined geometry. In QMD, the interatomic forces are calculated by solving the Schrodinger's equation with the density functional theory (DFT) formulation, and the positions of the atomic nucleus are calculated with the Newton's second law in accordance with the Born-Oppenheimer approximation. It is found that the number of hydrogen atoms that is less than 58 can be stored in the $C_{60}$ fullerene. With larger carbon fullerenes, more hydrogen may be stored. For hydrogen molecules passing though the fullerene, a particular orientation is required to obtain least energy barrier. For carbon nanotubes and graphene, adsorption may adhere hydrogen atoms to carbon atoms. In addition, hydrogen molecules can also be stored inside the nanotubes or between the adjacent layers in graphite, multi-layer graphene.

• Mass Spectrometry Letters
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• v.12 no.4
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• pp.126-130
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• 2021

The mass spectrometry (MS) provides the mass-to-charge ratios of atoms, molecules, stable/metastable complexes, and their fragments. I have taken a long journey with MS to address outstanding issues and problems by experiments and theory and gain insights into underlying principles in chemistry. By looking through the mass-to-charge ratio, I have studied thermochemical problems in silicon chemistry, the infrared multiphoton dissociation spectroscopy of organometallic intermediates, unimolecular dissociations of halotoluene radical cations, and the kinetics of association/dissociation of alkali halide triple ions with Lewis bases. Various MS platforms have been used to characterize non-covalent interactions between porphyrins and fullerenes and those between the group IIB ions and trioctylchalcogenides, and to examine the binding of the group IA, IIA and porphyrin ions to G-quadruplex DNA. Recently, I have focused on mass-balanced H/D isotope dipeptide tags for MS-based quantitative proteomics, a simple chemical modification method for MS-based lipase assay, and the kinetics and dynamics of energy-variable collision-induced dissociation of chemically modified peptides. Now, I see an important role of MS in global issues in the post-COVID era, as the society demands high standards for indoor air quality to contain the airborne-pathogen transmission as well as in-situ monitoring and tracking of carbon emissions to reduce global warming.