• Carbon letters
• /
• 제28권
• /
• pp.60-65
• /
• 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
• /
• 제13권1호
• /
• pp.7-10
• /
• 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
• /
• 제48권4호
• /
• pp.126-127
• /
• 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.

• 한국환경과학회지
• /
• 제13권4호
• /
• pp.403-412
• /
• 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.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2010년도 제39회 하계학술대회 초록집
• /
• pp.56-56
• /
• 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.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
• /
• pp.425.1-425.1
• /
• 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
• /
• 제29권2호
• /
• pp.405-407
• /
• 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.

• EDISON SW 활용 경진대회 논문집
• /
• 제2회(2013년)
• /
• pp.238-239
• /
• 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
• /
• 제17권1호
• /
• pp.70-73
• /
• 2016

• Elastomers and Composites
• /
• 제52권2호
• /
• pp.114-130
• /
• 2017

여러 종류의 고무 제품을 가정과 산업 현장에서 오래전부터 사용하여 왔기 때문에 고무 제품의 기능을 당연시하나, 고무만의 독특한 점탄성 기능에 근거한 충격 흡수 기능과 수축과 변형 능력을 다른 재료에서 찾기 어려워 고무 제품의 활용 분야가 점차 더 넓어지고 있다. 고무 제품의 사용 여건이 다양해지고 기능을 제고해야 할 필요성이 높아지면서 고무 물성을 보강하는 충전제가 고무 제품의 기계적 물성 제고뿐 아니라 고무 제품의 특수 기능을 보장하고, 생산성을 높이며, 수명을 늘리는 첨가제로서 더욱 중요해졌다. 충전제에 의한 고무의 물성 보강은 고무와 충전제의 종류, 첨가량과 가황반응 등 제조 방법과 조건에 따라 크게 달라져서 보강 효과를 간단하게 설명하기 어렵다. 지금까지 제안된 보강 기구와 보강 효과를 종합한다. 1) 고무 사슬과 충전제 사이에 친화력이나 수소결합에 의한 이음, 고무 사슬과 충전제 알갱이 사이의 화학결합, 또는 충전제 알갱이 표면이나 알갱이 사이에 고정된 이음끈 등에 의해 고무 사슬이 충전제 표면에 고정(immobilized)되고, 2) 고정된 고무 사슬이나 이음 구조, 또는 화학결합을 중심으로 고무 사슬들이 서로 얽히면서 고무 사슬의 움직임이나 변형이 제한되어 보강 효과가 나타난다. 3) 충전제 첨가량이 많으면 충전제 알갱이끼리 또는 충전제 알갱이-고무 사슬이 이어지면서 만드는 이음 구조도 고무 사슬의 움직임과 변형을 억제하여 보강 효과를 증진시킨다. 4) 충전제와 고무 사슬의 접근과 주변 고무 사슬의 얽힘으로 생성된 충전제-고무 결합체가 고무 물성을 보강하고 에너지 분산을 촉진하며 변화에 대한 저항을 증폭시켜 보강 효과를 증진한다. 5) 충전제 알갱이가 나노 크기로 아주 작아서 고무 사슬과 접촉할 수 있는 면적이 넓어져 고무-충전제 결합체가 많이 생성되고, 고무 사슬이 얽힐 수 있는 이음끈이 많으면 충전제 표면에서 고무 사슬의 농도가 높아져 보강 효과가 커진다. 종래에는 고무의 물성 보강은 인장성질과 내마모성의 증진에 초점이 맞추어져 있었지만, 사용 목적과 사회적 요구에 따라 보강 대상이 달라지고 있다. 승용차용 타이어에서 트레드 고무의 접지력과 구름저항을 동시 개선하기 위한 보강용 충전제로 실리카를 사용한다. 충전제가 단순 기능 보강에서 특수 기능의 보강으로 사용 목적이 다양해지면서, 충전제는 이제 고무 제품의 단순한 첨가제 수준을 넘어서 고무 제품의 용도를 넓히고 기능을 높이는 필수적인 물질로 발전하고 있다. 카본블랙과 실리카 등 전통적인 충전제 외에 탄소나노튜브나 그래핀 등의 새로운 충전제의 활용, 표면처리와 화학적 가공으로 판상 점토의 보강 기능 제고, 고무 내에서 충전제의 상태와 이들의 보강 기능에 대한 연구가 더욱 활발해지리라 전망한다.