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Kun Cai, Li-Kui Yang, Jiao Shi, Qing-Hua Qin
For a resonator-based nano-balance, the capability of capturing a nanoparticle is essential for it to measure the mass of the particle. In the present study, a clamped-clamped nanobeam from a Boron-Nitride and Carbon (BNC) nanotube acts as the nano-balance, and a fullerene, e.g., C60, is chosen as the particle, and the capturing capability is quantitatively estimated by the minimal escape velocity (MEV) of the fullerene from the nanobeam after collision. When centrally colliding with the nanobeam, the escape of fullerene depends on both incidence of fullerene and temperature of the system...
January 17, 2018: Scientific Reports
Juan Li, Runhong Lei, Xin Li, Fengxia Xiong, Quanyang Zhang, Yue Zhou, Shengmei Yang, Yanan Chang, Kui Chen, Weihong Gu, Chongming Wu, Gengmei Xing
BACKGROUND: Nanoparticles (NPs) administered orally will meet the gut microbiota, but their impacts on microbiota homeostasis and the consequent physiological relevance remain largely unknown. Here, we describe the modulatory effects and the consequent pharmacological outputs of two orally administered fullerenols NPs (Fol1 C60(OH)7(O)8 and Fol113 C60(OH)11(O)6) on gut microbiota. RESULTS: Administration of Fol1 and Fol113 NPs for 4 weeks largely shifted the overall structure of gut microbiota in mice...
January 17, 2018: Particle and Fibre Toxicology
Quinn Burlingame, Caleb Coburn, Xiaozhou Che, Anurag Panda, Yue Qu, Stephen R Forrest
The unique properties of organic semiconductors, such as flexibility and lightness, are increasingly important for information displays, lighting and energy generation. But organics suffer from both static and dynamic disorder, and this can lead to variable-range carrier hopping, which results in notoriously poor electrical properties, with low electron and hole mobilities and correspondingly short charge-diffusion lengths of less than a micrometre. Here we demonstrate a photoactive (light-responsive) organic heterostructure comprising a thin fullerene channel sandwiched between an electron-blocking layer and a blended donor:C70 fullerene heterojunction that generates charges by dissociating excitons...
January 18, 2018: Nature
Mayuri Vilas Ausekar, Ravi Madhukar Mawale, Pavel Pazdera, Josef Havel
The formation of W x O y+●/-● clusters in the gas phase was studied by laser desorption ionization (LDI) and matrix assisted laser desorption ionization (MALDI) of solid WO3. LDI produced (WO3) n+ ●/- ● (n = 1-7) clusters. In MALDI, when using nano-diamonds (NDs), graphene oxide (GO), or fullerene (C60) matrices, higher mass clusters were generated. In addition to (WO3) n-● clusters, oxygen-rich or -deficient species were found in both LDI and MALDI (with the total number of clusters exceeding one hundred ≈ 137)...
January 16, 2018: Journal of the American Society for Mass Spectrometry
Jian Guan, Xiongwu Zhong, Xiang Chen, Xianjun Zhu, Panlong Li, Jianhua Wu, Yalin Lu, Yan Yu, Shangfeng Yang
Porous carbon and nanocarbons have been extensively applied as anode materials for high-energy density lithium-ion batteries (LIBs). However, as another representative nanocarbon, fullerenes, such as C60, have been scarcely utilized in LIBs because of their poor electrochemical reversibility. Herein, we designed a novel C60-embedded nitrogen-doped microporous carbon material (denoted as C60@N-MPC), which was derived from a zeolitic imidazolate framework-8 (ZIF-8) precursor, demonstrating its promising application as a superior anode material for LIB...
January 17, 2018: Nanoscale
Timothy A Barendt, Ilija Rašović, Maria A Lebedeva, George A Farrow, Alexander Auty, Dimitri Chekulaev, Igor V Sazanovich, Julia A Weinstein, Kyriakos Porfyrakis, Paul D Beer
By addressing the challenge of controlling molecular motion, mechanically interlocked molecular machines are primed for a variety of applications in the field of nanotechnology. Specifically, the designed manipulation of communication pathways between electron donor and acceptor moieties that are strategically integrated into dynamic photoactive rotaxanes and catenanes may lead to efficient artificial photosynthetic devices. In this pursuit, a novel [3]rotaxane molecular shuttle consisting of a four station bis-naphthalene diimide (NDI) and central C60 fullerene bis-triazolium axle component and two mechanically bonded ferrocenyl functionalized -isophthalamide anion binding site-containing macrocycles is constructed using an anion template synthetic methodology...
January 16, 2018: Journal of the American Chemical Society
Myong In Oh, Maxim Paliy, Styliani Consta
We study the spatial distribution of conformational isomers surrounding a central macroion in a charged droplet with linear dimensions in the nanometer range. Dimethyl carbonate and formic acid are selected as typical solvents that undergo isomerization and a charged buckyball (C60) is selected as a representative example of a macroion. The study is performed by atomistic molecular dynamics simulations. We find that when the charge of the buckyball is above a threshold value, it induces the formation of concentric shells of different conformational isomers surrounding the macroion...
January 14, 2018: Journal of Chemical Physics
M Rezvani, M Darvish Ganji, S Jameh-Bozorghi, A Niazi
In the present work density functional theory (DFT) and time-dependent semiempirical ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state geometries, electronic structures and excited state properties of triad systems. The influences of the type of metal in the porphyrin ring, change in bridge position and porphyrine-ZnP duplicate on the energies of frontier molecular orbital and UV-Vis spectra has been studied. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness (η), electrophilicity index (ω), electron accepting power (ω+) were calculated using ZINDO/S method to predict which molecule is the most efficient with a great capability to be used as a triad molecule in solar industry...
January 2, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Jeremy A Nowak, Pravin Malla Shrestha, Robert Jay Weber, Amy M McKenna, Huan Chen, John D Coates, Allen H Goldstein
Biosouring in crude oil reservoirs by sulfate-reducing microbial communities (SRCs) results in hydrogen sulfide production, precipitation of metal sulfide complexes, increased industrial costs of petroleum production, and exposure issues for personnel. Potential treatment strategies include nitrate or perchlorate injections into reservoirs. Gas chromatography with vacuum ultraviolet ionization and high-resolution time-of-flight mass spectrometry (GC-VUV-HTOF) and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) combined with electrospray ionization were applied in this study to identify hydrocarbon degradation patterns and product formations in crude oil samples from biosoured, nitrate treated, and perchlorate treated bioreactor column experiments...
January 10, 2018: Environmental Science & Technology
Dennis K P Ng, Xiao-Fei Chen, Mohamed El-Khouly, Kei Ohkubo, Shunichi Fukuzumi
A series of light-harvesting conjugates based on a zinc(II) phthalocyanine core with either two or four boron dipyrromethene (BODIPY) or porphyrin units have been synthesized and characterized. The conjugation of BODIPY/porphyrin units can extend the absorptions of the phthalocyanine core to cover most of the visible region. Upon addition of an imidazole-substituted C60 (C60Im), it can axially bind to the zinc(II) center of the phthalocyanine core via metal-ligand interactions. The resulting complexes form photosynthetic antenna-reaction center mimics in which the BODIPY/porphyrin units serve as the antennas to capture the light and transfer the energy to the phthalocyanine core via efficient excitation energy transfer...
January 6, 2018: Chemistry: a European Journal
Masahiko Iyoda, Hideyuki Shimizu, Kyu Hyung Park, Hiroyuki Otani, Shinobu Aoyagi, Tohru Nishinaga, Yoshio Aso, Dongho Kim
A Saturn-like 1:1 complex composed of macrocyclic oligothiophene (E-8T7A) and [60]fullerene (C60) has been synthesized to investigate the interaction between macrocyclic oligothiophenes and C60 in solution and the solid state. Since the Saturn-like 1:1 complex E-8T7A·C60 is mainly stabilized by van der Waals interactions between C60 and sulfur atoms of macrocyclic E-8T7A, C60 is rather weakly incorporated in the macroring in solution. In the solid state, however, the Saturn-like 1:1 complex is preferentially formed to produce single crystals or nano-structured polymorphs...
January 5, 2018: Chemistry: a European Journal
Chuanzhou Liang, Haijun Xiao, Ziqi Hu, Xu Zhang, Jun Hu
The mutual influences of C60 fullerene (C60) and heavy metal ions (Cd, Cu, and Pb) on the uptake, transportation, and accumulation of these coexisting pollutants in four rice cultivars planted in agricultural soil were investigated during the whole life cycle of rice. The biomass of the rice plants was not affected significantly by the presence of C60. C60 exposure exerted different impacts on the bioaccumulation of Cd, Cu, and Pb in various rice tissues. For example, the bioaccumulation of Cd in rice 9311 panicles was significantly decreased (p < ...
January 2, 2018: Environmental Pollution
Robert Balawender, Michal Lesiuk, Frank De Proft, Paul Geerlings
The idea of using alchemical derivatives to explore in an efficient, computer - and cost-effective way Chemical Space was launched several years ago. In the context of Conceptual DFT response functions, these energies vs. nuclear charge derivatives permit to estimate the energy of transmutants of a given starting or reference molecule showing different nuclear composition. After an explorative study on small and planar molecules (JCTC, 2013, 9, 5327) by the present authors in this journal, the present study fully exploits the computational advantages of the alchemical derivatives in larger three dimensional systems...
January 4, 2018: Journal of Chemical Theory and Computation
Jikang Liu, Junli Li, Xiangfu Liu, Fu Li, Guoli Tu
A new amphiphilic diblock fullerene derivative [6,6]-Phenyl-C61-butyricacid-4-(9,9,9',9'-tetrakis(3-bromopropyl)-9H,9'H-[2,2'-bifluoren]-7-yl)phenol-(N,N,N-trimethylpropan-1-aminium) bromide (C60-4TPB), was synthesized and applied in Organic Solar Cells (OSCs). Solvent annealing by toluene could obvious induce the self-assembly of the C60-4TPB layer, which can be tested by the measurements of the water contact angle. After the treatment of toluene, a vertical like arrangement in the ultrathin layer of C60-4TPB molecular will be formed between electron-collecting zinc oxide (ZnO) layers and the active layer (blend system of PTB7/PC71BM), leading to the improvement of the interfacial compatibility between active layer and ZnO layer...
January 3, 2018: ACS Applied Materials & Interfaces
Yulia N Kalugina, Pierre-Nicholas Roy
We present a five-dimensional potential energy surface (PES) for the HF@C60 system computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. The HF and C60 molecules are considered rigid with bond length rHF = 0.9255 Å (gas phase ground rovibrational state geometry). The C60 geometry is of Ih symmetry. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0...
December 28, 2017: Journal of Chemical Physics
Dianyi Liu, Qiong Wang, Christopher J Traverse, Chenchen Yang, Margaret Young, Padmanaban S Kuttipillai, Sophia Y Lunt, Thomas W Hamann, Richard R Lunt
Halide perovskite solar cells have seen dramatic progress in performance over the past several years. Certified efficiencies of inverted structure (p-i-n) devices have now exceeded 20%. In these p-i-n devices, fullerene compounds are the most popular electron transfer materials. However, the full function of fullerenes in perovskite solar cells is still under investigation, and the mechanism of photocurrent hysteresis suppression by fullerene remains unclear. In previous reports, thick fullerene layers (> 20 nm) were necessary to fully cover the perovskite film surface to make good contact with perovskite film and avoid large leakage currents...
December 29, 2017: ACS Nano
Haibin Chen, Xihong Ding, Xu Pan, Tasawar Hayat, Ahmed Alsaedi, Yong Ding, Songyuan Dai
In order to achieve high quality perovskite solar cells (PSCs), the morphology and carrier transportation of perovskite films need to be optimized. Herein, C60 is employed as nucleation sites in PbI2 precursor solution to optimize the morphology of perovskite films via vapor-assisted deposition process. Accompanying with the homogeneous nucleation of PbI2, the incorporation of C60 as heterogeneous nucleation sites can lower the nucleation free energy of PbI2, which facilitates the diffusion and reaction between PbI2 and organic source...
December 29, 2017: ACS Applied Materials & Interfaces
Na Li, Lijia Wang, Huicong Yan, Meizhen Wang, Dongsheng Shen, Jun Yin, Jiali Shentu
The toxicity of engineered nanoparticles (ENPs) on bacteria has aroused much interest. However, few studies have focused on the effects of low-level ENPs on bacterial group behaviors that are regulated by quorum sensing (QS). Herein, we investigated the effects of nine ENPs (Ag, Fe, ZnO, TiO2, SiO2, Fe2O3, single-wall carbon nanotubes (SWCNTs), graphene oxide (GO), and C60) on QS in Pseudomonas aeruginosa PAOl. An ENP concentration of 100 μg L-1 did not impair bacterial growth. However, concentrations of 100 μg L-1 of Ag and GO ENPs induced significant increases in 3OC12-HSL in the culture and significantly promoted protease production and biofilm formation of PAO1...
December 23, 2017: Environmental Science and Pollution Research International
Robert Sonntag, Katja Feige, Claudia Beatriz Dos Santos, Jan Philippe Kretzer
Metal-on-metal bearings for total hip replacements have been introduced as an alternative to polyethylene in young and more active patients. These have, however, been shown to be prone to implant malpositioning and have been limited by some specific design features. In that context, coatings present an option to increase wear resistance by keeping the high fracture strength of the metal substrate. A custom-made electroplating setup was designed for the coating of CoCr substrates using (a) an industrial standard chromium electrolyte; (b) a custom-made hexavalent chromium (Cr6+) electrolyte with a reduced chromium trioxide (CrO₃) content, both without solid additives and (c) with the addition of fullerene (C60) nanoparticles; and (d) a trivalent chromium (Cr3+) electrolyte with C60 addition...
December 20, 2017: Materials
Martin J Hollamby, Catherine F Smith, Melanie M Britton, Ashleigh E Danks, Zoe Schnepp, Isabelle Grillo, Brian R Pauw, Akihiro Kishimura, Takashi Nakanishi
Contrast-variation small-angle neutron scattering (CV-SANS), small-angle X-ray scattering (SAXS), nuclear magnetic resonance (NMR) measurements of diffusion and isothermal titration calorimetry (ITC) are used to gain insight into the aggregation of an alkyl-C60 derivative, molecule 1, in n-hexane, n-decane and toluene as a function of concentration and temperature. Results point to an associative mechanism of aggregation similar to other commonly associating molecules, including non-ionic surfactants or asphaltenes in non-aqueous solvents...
December 20, 2017: Physical Chemistry Chemical Physics: PCCP
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