• Carbon letters
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• v.28
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• pp.60-65
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• 2018

Linear carbon chains (LCCs) encapsulated inside the hollow cores of carbon nanotubes (CNTs) have been experimentally synthesized and structurally characterized by Raman spectroscopy and transmission electron microscopy. However, in terms of electronic conductivity, their transportation mechanism has not been investigated theoretically or experimentally. In this study, the density of states and quantum conductance spectra were simulated through density functional theory combined with the non-equilibrium Green function method. The encapsulated LCCs inside (5,5), (6,4), and (9,0) single-walled carbon nanotubes (SWCNTs) exhibited a drastic change from metallic to semiconducting or from semiconducting to metallic due to the strong charge transfer between them. On the other hand, the electronic change in the conductance value of LCCs encapsulated inside the (7,4) SWCNT were in good agreement with the superposition of the individual SWCNTs and the isolated LCCs owing to the weak charge transfer.

• Journal of Magnetics
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• v.13 no.1
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• pp.7-10
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• 2008

The structural and magnetic properties of functionalized carbon chains doped with 4d transition metals, such as Ru, Rh, and Pd, were investigated using the full-potential linearized augmented plane wave (FLAPW) method. The carbon nanowire doped with Ru exhibited a ferromagnetic ground state with a sizable magnetic moment, while those doped with Rh and Pd had nonmagnetic ground states. For the Ru-doped chain, the density of states at the Fermi level showed large spin polarization, which suggests that the doped nanowire could be used for spintronic applications.

• 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.

• Journal of Environmental Science International
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• v.13 no.4
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• pp.403-412
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• 2004

Waste water-soluble cutting oil was treated with WI type #1 and WI type #2. The properties of the original water-soluble cutting oil were pH=l0.4, viscosity=1.4cP, CODcr=44,750 ppm, and TOC=10,569 ppm. However, the properties of the oil used for more than 3 months were changed to pH=7.82, viscosity=2.1cP, CODcr=151,000 ppm, and TOC=74,556 ppm. It might be attributed to the fact that molecular chains were cut due to thermal oxidation and impurities such as metal chips were incorporated in to the oil during the operation processes. To prevent the putrefaction of oil, the sterilization effect of ozone and UV on the microorganism in the oil was investigated. Ozone treatment showed that 99.99% of the microorganism was annihilated with 30 minutes contact time and 60 minutes were necessary for the same effect when UV was used. Ozone treatment could cut molecular chains of the oil due to strong sterilization power, which was evidenced by the increase of TOC from 25,132 ppm at instantaneous contact to 28,888 ppm at 30 minutes contact time. However, UV treatment didn't show severe changes in TOC values and thus, seemed to cause of severe cut of molecular chains. When the activated carbon was used to treat the waste water-soluble cutting oil, TOC decreased to 25,417 ppm with 0.lg carbon and to 15,946 ppm with 5.0g carbon. This results indicated that the waste oil of small molecular chains could be eliminated by adsorption. From the results, it could be concluded that these treatment techniques could be proposed to remove the waste oil of small molecular chains resulting in the degradation of the oil properties. In addition, these experimental results could be used for the correlation with future works such as investigation of the molecular distribution according to the sizes, lengths, and molecular weight of the chains.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.56-56
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• 2010

Using first-principles density-functional theory calculations, we find dramatically different electronic states in the C chains generated on the H-terminated C(111) surface, depending on their length and parity. The infinitely long chain has $\pi$ electrons completely delocalized over the chain, yielding an equal C-C bond length. As the chain length becomes finite, such delocalized $\pi$ electrons are transformed into localized ones. As a result, even-numbered chains exhibit a strong charge-lattice coupling, leading to a bond-alternated structure, while odd-numbered chains show a ferrimagnetic spin ordering with a solitonlike structure. These geometric and electronic features of infinitely and finitely long chains are analogous to those of the closed (benzene) and open (polyacetylene) chains of hydrocarbons, respectively.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.425.1-425.1
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• 2014

Thermal transport in nanomaterials is not only scientifically interesting but also technological important for various future electronic, bio, and energy device applications. Among the various computation approaches to investigate lattice thermal transport phenomena in nanoscale, the atomistic nonequilibrium Green's function approach based on first-principles density functional theory calculations appeared as a promising method given the continued miniaturization of devices and the difficulty of developing classical force constants for novel nanoscale interfaces. Among the nanometerials, carbon atomic chains, namely the cumulene (all-doulble bonds, ${\cdots}C=C=C=C{\cdots}$) and polyyne (alternation of single and triple bonds, ${\cdots}C{\equiv}C-C{\equiv}C{\cdots}$) can be considered as the extream cases of interconnction materials for nanodevices. After the discovery and realization of carbon atomic chains, their electronic transport properties have been widely studied. For the thermal transport properties, however, there have been few literatures for this simple linear chain system. In this work, we first report on the development of a non-equilibrium Green's function theory-based computational tool for atomistic thermal transport calculations of nanojunctions. Using the developed tool, we investigated phonon dispersion and transmission properties of polyethylene (${\cdots}CH2-CH2-CH2-CH2{\cdots}$) and polyene (${\cdots}CH-CH-CH-CH{\cdots}$) structures as well as the cumulene and polyyne. The resulting phonon dispersion from polyethylene and polyene showed agreement with previous results. Compared to the cumulene, the gap was found near the ${\Gamma}$ point of the phonon dispersion of polyyne as the prediction of Peierls distortion, and this feature was reflected in the phonon transmission of polyyne. We also investigated the range of interatomic force interactions with increase in the size of the simulation system to check the convergence criteria. Compared to polyethylene and polyene, polyyne and cumulene showed spatially long-ranged force interactions. This is reflected on the differences in phonon transport caused by the delicate differences in electronic structure.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.405-407
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• 2008

Functionalized SAB-15 samples by octadecyltrimethoxysilane (OTC) were studied by 13C magic angle spinning (MAS) cross polarization (CP) nuclear magnetic resonance (NMR) spectroscopy. In the SBA-15 sample fully functionalized by 3-aminopropyltrimethoxysilane (APS) and OTC in 1:1 molar ratio, octadecyl chains were observed to have, on average, more trans conformation than those in the SBA-15 samples fully modified by OTC only. Our results confirm that long chain molecules tend to organize themselves better in the co-presence of short chain molecules on the surface of mesoporous materials by packing of the different length chains in an interdigitized fashion even when the short chains are long enough to have three carbons and a functional group at the ends. In addition, our results indicate that solid-state 13C CP MAS NMR spectroscopy is a simple and non-destructive method to probe the molecular structures of the domains composed of long alkyl chains.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.238-239
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• 2013

We studied the thermal and electron properties of covalent one-dimensional (1D) monatomic linear chains of carbon, particularly carbyne. We found the ${\alpha}$-carbyne (Polyyne, alternating single and triple C-C bond co-existing) is more stable than ${\beta}$-carbyne (Equally-spaced based on C-C double bond) energetically. As investigation of electron density of states (EDOS), polyyne and cumulene had different electronic characteristic, which corresponding metallic and semiconducting respectively. We also calculate the phonon dispersion, phonon density of states (PDOS) and phonon transmission of carbynes.

• Carbon letters
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• v.17 no.1
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• pp.70-73
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• 2016

• Elastomers and Composites
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• v.52 no.2
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• pp.114-130
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• 2017

Enhancing the properties of rubber, such as the tensile strength, modulus, and wear abrasion, by the addition of carbon black and silica as fillers is very important for improving the performance of rubber products. In this review, we summarize the general features of 'the reinforcement of rubber by fillers' and the equations for representing the reinforcement phenomena. The rubber reinforcement was attributed to enhancement of the following: the rubber, bound rubber, formation of networks, and combination between rubber chains and silica followed by entanglement. The reinforcement capability of silica species with different surface and networked states demonstrated the importance of the connection between the silica particles and the rubber chains in achieving high reinforcement. The model involving combination followed by entanglement can provide a plausible explanation of the reinforcement of rubber by carbon black and silica because the combination facilitates the concentration of rubber chains near the filler particles, and entanglement of the rubber chains around the filler particles enforces the resistance against deformation and breakage of rubber compounds, resulting in high reinforcement.