Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “fullerenes”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Extraterrestrial Helium Trapped in Fullerenes in the Sudbury Impact Structure

Fullerenes (C60 and C70) in the Sudbury impact structure contain trapped helium with a He-3/He-4 ratio of 5.5 x 10(exp -4) to 5.9 x 10(exp -4). The He-3/He-4 ratio exceeds the accepted solar wind value by 20 to 30 percent and is higher by an order of magnitude than the maximum reported mantle value. Terrestrial nuclear reactions or cosmic-ray bombardment are not sufficient to generate such a high ratio. The He-3/He-4 ratios in the Sudbury fullerenes are similar to those found in meteorites and in some interplanetary dust particles. The implication is that the helium within the C60 molecules at Sudbury is of extraterrestrial origin.

Becker, Luann↗
NASA NTRS2000

Fullerenes and Noble Gases in the Murchison and Allende Meteorites

In this work we report the detection of fullerenes (C60 to C250) in the Murchison and Allende meteorites. By exploiting the unique ability of these molecules to trap noble gases, we have determined that fullerene is indeed a new carrier phase for noble gases in meteorites.

Becker, Luann↗
NASA NTRS2001

Endo-Fullerenes and Doped Diamond Nanocrystallite Based Solid-State Qubits

This viewgraph presentation provides information on the use of endo-fullerenes and doped diamond nanocrystallites in the development of a solid state quantum computer. Arrays of qubits, which have 1/2 nuclear spin, are more easily fabricated than arrays of similar bare atoms. H-1 can be encapsulated in a C20D20 fullerene, while P-31 can be encapsulated in a diamond nanocrystallite.

Park, Seongjun↗
NASA NTRS1996

NanoDesign: Concepts and Software for a Nanotechnology Based on Functionalized Fullerenes

Eric Drexler has proposed a hypothetical nanotechnology based on diamond and investigated the properties of such molecular systems. While attractive, diamonoid nanotechnology is not physically accessible with straightforward extensions of current laboratory techniques. We propose a nanotechnology based on functionalized fullerenes and investigate carbon nanotube based gears with teeth added via a benzyne reaction known to occur with C60. The gears are single-walled carbon nanotubes with appended coenzyme groups for teeth. Fullerenes are in widespread laboratory use and can be functionalized in many ways. Companion papers computationally demonstrate the properties of these gears (they appear to work) and the accessibility of the benzyne/nanotube reaction. This paper describes the molecular design techniques and rationale as well as the software that implements these design techniques. The software is a set of persistent C++ objects controlled by TCL command scripts. The c++/tcl interface is automatically generated by a software system called tcl_c++ developed by the author and described here. The objects keep track of different portions of the molecular machinery to allow different simulation techniques and boundary conditions to be applied as appropriate. This capability has been required to demonstrate (computationally) our gear's feasibility. A new distributed software architecture featuring a WWW universal client, CORBA distributed objects, and agent software is under consideration. The software architecture is intended to eventually enable a widely disbursed group to develop complex simulated molecular machines.

Globus, Al↗
NASA NTRS1998

Fullerene Machines

Fullerenes possess remarkable properties and many investigators have examined the mechanical, electronic and other characteristics of carbon SP2 systems in some detail. In addition, C-60 can be functionalized with many classes of molecular fragments and we may expect the caps of carbon nanotubes to have a similar chemistry. Finally, carbon nanotubes have been attached to t he end of scanning probe microscope (Spill) tips. Spills can be manipulated with sub-angstrom accuracy. Together, these investigations suggest that complex molecular machines made of fullerenes may someday be created and manipulated with very high accuracy. We have studied some such systems computationally (primarily functionalized carbon nanotube gears and computer components). If such machines can be combined appropriately, a class of materials may be created that can sense their environment, calculate a response, and act. The implications of such hypothetical materials are substantial.

Globus, Al↗
NASA NTRS2000

A semiempirical study for the ground and excited states of free-base and zinc porphyrin-fullerene dyads

The ground and excited states of a covalently linked porphyrin-fullerene dyad in both its free-base and zinc forms (D. Kuciauskas et al., J. Phys. Chem. 100 (1996) 15926) have been investigated by semiempirical methods. The excited-state properties are discussed by investigation of the character of the molecular orbitals. All frontier MOs are mainly localized on either the donor or the acceptor subunit. Thus, the absorption spectra of both systems are best described as the sum of the spectra of the single components. The experimentally observed spectra are well reproduced by the theoretical computations. Both molecules undergo efficient electron transfer in polar but not in apolar solvents. This experimental finding is explained theoretically by explicitly considering solvent effects. The tenth excited state in the gas phase is of charge-separated character where an electron is transferred from the porphyrin donor to the fullerene acceptor subunit. This state is stabilized in energy in polar solvents due to its large formal dipole moment. The stabilization energy for an apolar environment such as benzene is not sufficient to lower this state to become the first excited singlet state. Thus, no electron transfer is observed, in agreement with experiment. In a polar environment such as acetonitrile, the charge-separated state becomes the S, state and electron transfer takes place, as observed experimentally. The flexible single bond connecting both the donor and acceptor subunits allows free rotation by ca. +/- 30 degrees about the optimized ground-state conformation. For the charge-separated state this optimized geometry has a maximum dipole moment. The geometry of the charge-separated state thus does not change relatively to the ground-state conformation. The electron-donating properties of porphyrin are enhanced in the zinc derivative due to a reduced porphyrin HOMO-LUMO energy gap. This yields a lower energy for the charge-separated state compared to the free-base dyad.

Bridged Compounds/chemistry↗
NASA NTRS2004

Fullerenes: A New Carrier Phase for Noble Gases in Meteorites

The major focus of our research effort has been to measure the noble gases encapsulated within fullerenes, a new carbon carrier phase and compare it to the myriad of components found in the bulk meteorite acid residues. We have concentrated on the carbonaceous chondrites (Allende, Murchison and Tagish Lake) since they have abundant noble gases, typically with a planetary signature that dominates the stepped-release of the meteorite bulk acid residue. They also contain an extractable fullerene component that can be isolated and purified from the same bulk material.

Becker, Luann↗
NASA NTRS2010

DF-1, A Nontoxic Carbon Fullerene Based Antioxidant, is Effective as a Biomedical Countermeasure Against Radiation

A long-term goal of radiation research is the mitigation of inherent risks of radiation exposure. Thus the study and development of safe agents, whether biomedical or dietary, that act as effective radioprotectors is an important step in accomplishing this long-term goal. Some of the most effective agents to date have been aminothiols and their derivatives. Unfortunately, most of these agents have side effects such as nausea, vomiting, hypotension, weakness, and fatigability. For example, nausea and emesis occur in most patients treated with WR-2721 (Amifostine), requiring the use of effective antiemetics, with hypotension being the dose-limiting side effect in patients treated. Clearly, the need for a radioprotector that is both effective and safe still exists. Development of biocompatible nano-materials for radioprotection is a promising emerging technology that could be exploited to address the need to minimize biological effects when exposure is unavoidable. Testing free radical scavenging nanoparticles for potential use in radioprotection is exciting and highly relevant. Initial investigations presented here demonstrate the ability of a particular functionalized carbon fullerene nanoparticle, (DF-1), to act as an effective radioprotector. DF-1 was first identified as the most promising candidate in a screen of several functionalized carbon fullerenes based on lack of toxicity and antioxidant therapeutic potential against oxidative injuries (i.e. organ reperfusion and ionizing radiation). Subsequently, DF-1 has been shown to reduce chromosome aberration yield and cell death, as well as overall ROS levels in human lymphocytes and fibroblasts after exposure to gamma radiation and energetic protons while demonstrating no associated toxicity. The dose-reducing factor of DF-1 at LD50 is nearly 2.0 for gamma radiation. In addition, DF-1 treatment also significantly prevented cell cycle arrest after exposure. Finally, DF-1 markedly attenuated COX2 upregulation in cell culture after irradiation thus preventing an inflammatory response to irradiation. Taken together, these results suggest that DF-1 provides potent protection against several deleterious cellular consequences of irradiation in mammalian systems including oxidative stress, DNA damage, inflammation and cell death.

Theriot, Corey A.↗
DOE OSTI2025

Fluorinated polythiophenes with ester side chains for boosting the V OC and efficiency in non-fullerene polymer solar cells

As the power conversion efficiency (PCE) of organic photovoltaics (OPVs) approximates the 19 % threshold, wide bandgap (WBG) polythiophenes (PTs) have gained increasing attention due to their simple chemical structures and ease of synthesis, making them promising candidates for large-scale production. However, the benchmark polymer poly(3-hexylthiophene) (P3HT) is limited by its high-lying HOMO energy level, which restricts the open-circuit voltage (V OC ) in solar cells. Here, in this study, we introduce a novel series of PT derivatives (PDC8-T, PDC8-3T, PDC16-3T, and PDC16-3T-2F) featuring ester side chains designed to fine-tune electronic properties through a streamlined three-step synthesis. Additionally, we incorporated a π-spacer to reduce steric hindrance and elongated alkyl side chains to improve solubility and processability. Compared to P3HT, these PT derivatives demonstrate a significant reduction in HOMO energy levels, lowering by approximately 0.3–0.4 eV. Among them, PDC16-3T-2F—with fluorine atom substitution—achieves the lowest HOMO energy level, induces a coplanar molecular conformation, and enhances polymer aggregation behavior. We evaluated these PT derivatives in inverted non-fullerene bulk-heterojunction (NFA BHJ) OPVs. The PDC8-3T device showed a relatively low PCE of 0.69 %, with a V OC of 0.76 V, a short-circuit current density (J SC ) of 3.32 mA/cm 2 , and a fill factor (FF) of 27.3 %. In contrast, the PDC16-3T-2F device achieved an impressive PCE of 7.21 %, with a V OC of 0.85 V, a J SC of 14.60 mA/cm 2 , and an FF of 58.4 %. This remarkable improvement is attributed to the fluorine substitution, which not only enhances molecular orientation but also downshifts the HOMO energy level and further boosts the V OC . Hence, these molecular design strategies have led to a fibrillar bicontinuous interpenetrating network with optimal nanoscale phase separation within the active layer.

14 SOLAR ENERGY↗
DOE OSTI2025

Nanometer-Scale Fullerene-Type Conjugated Covalent Cages Based on Triazine: Design, Doping with Li + , and H 2 /CO 2 Adsorption

Spherical and hollow molecular cages based on planar triazine (C 3 N 3 ) hubs and aromatic phenylene connectors have been developed. The cages exhibit topologies akin to C 20 , C 60 , and C 70 fullerenes with diameters that range from 2.3 to 4.9 nm. Apertures into the cage interiors are tuned by varying the aromatic connectors situated between the C 3 N 3 -units. The stabilities of the C 3 N 3 cages increase with size owing to reduced bending strain of planar nodes and connectors that make up the spherical aromatic networks. Doping of the cages with Li + reveals the capacity of the cages for significant adsorption of gaseous H 2 and CO 2 . The design of graphene-like spherical cages is also discussed.

DFT calculations↗
NASA NTRS1993

Nested Fullerenes on Graphite

A novel method of forming nested fullerenes by irradiation of carbon soot using the high energy beam in a 300-kV electron microscope.

fullerenes↗
NASA NTRS1994

(abstract) Design and Testing of a Fullerene RF Ion Engine

Because of the large mass, low ionization potential and large electron impact ionization cross section, use of buckminsterfullerene (C 60 ) as a propellant might result in significant increases in ion engine efficiency over that obtained with xenon at low specific impulse. Consequently, an experimantal program to investigate the feasibility of using fullerenes as a propellant was initiated. To eliminate the possibility of hot cathode surfaces causing fragmentation, fabrication of a radio-frequency discharge chamber was pursued. Experimental results using the radio-frequency source will be presented.

fullerenes↗
DOE OSTI2026

Elongated Fullerene Unlocks Oxygen-Resistant Perovskite Solar Minimodules

State-of-the-art encapsulation cannot prevent the permeation of oxygen into perovskite solar cells (PSCs). Here, we report the finding that p-i-n structured PSCs degrade quickly under oxygen exposure. Oxidation of C60, rather than perovskites, dominates the degradation. Chemical absorption of oxygen by C60 is identified, which impairs its electron transport property. We modify the electron transport layers to address the instability under oxygen exposure. The elongated fullerene C70 is found to react with oxygen orders of magnitude slower than C60. In combination with a compact SnO2 buffer fabricated by atomic layer deposition, which can slow down the oxygen diffusion, the resulting unencapsulated PSCs with C70 retained 90% of their initial efficiency after 1-sun illumination in pure oxygen for 1,200 h at 70 degrees C, improving stability by hundreds of times. Testing of unencapsulated perovskite minimodules of different perovskite compositions with C70 gives extrapolated lifetimes of 17-41 years at 50 degrees C.

14 SOLAR ENERGY↗
DOE OSTI2025

Fullerene Promotes CO 2 Reduction to Methanol by a Cobalt(II) Phthalocyanine Electrocatalyst

Heterogenization of molecular electrocatalysts offers an attractive way to improve the catalytic selectivity and efficiency of CO 2 conversion to liquid fuels. Herein, we employ density functional theory to compare the mechanism of CO 2 RR by a cobalt(II) tetra(amino)phthalocyanine (Co(II)Pc(NH 2 ) 4 ) electrocatalyst with and without the presence of fullerene support. Our DFT calculations suggest that the CO 2 reduction mechanism is initiated by a metal-based electron reduction followed by subsequent CO 2 nucleophilic addition, electron transfer, proton transfer, water dissociation, and proton-coupled electron transfer steps that lead to CO and methanol formation. We show that graphitic interactions between the Co(II)Pc(NH 2 ) 4 electrocatalyst and C 60 support selectively improve the CO 2 RR to methanol at mild potentials. The undesirable hydrogen evolution reaction (HER) was also investigated for both electrocatalysts and proceeds via the protonation of the cobalt metal center over the nitrogen atom in the inner ring. The competition between the HER and the CO 2 RR was improved in favor of CO and methanol formation using the Co(II)Pc(NH 2 ) 4 @C 60 electrocatalyst. Overall, our results suggest C 60 as a promising graphitic support for molecular electrocatalysts integration for CO 2 catalysis.

Alcohols↗
DOE OSTI2025

Correlation-driven attosecond photoemission delay in the plasmonic excitation of C60 fullerene

Extreme light confinement in plasmonic nanosystems enables novel applications in photonics, sensor technology, energy harvesting, biology, and quantum information processing. Fullerenes represent an extreme case for nanoplasmonics: they are sub-nanometer carbon- based molecules showing high-energy and ultrabroad plasmon resonances, however the fundamental mechanisms driving the plasmonic response and the corresponding collective electron dynamics are still elusive. Here, we uncover the dominant role of electron correlations in the dynamics of the giant plasmon resonance (GPR) of the sub-nanometer system C60 by employing attosecond photoemission chronoscopy. We find a characteristic photoemission delay of up to about 300 attoseconds that is purely induced by coherent large-scale electron correlations in the plasmonic potential. These results provide novel insights into the nature of the plasmon resonances in sub-nanometer systems and open new perspectives for advancing nanoplasmonic applications.

Biswas, Shubhadeep [SLAC National Accelerator Labo↗
NASA NTRS1992

An experiment to study fullerene formation under reduced gravity

The activity of the summer focused on the design and construction of key components of a carbon arc/inert gas reactor for fullerene production, that is suitable for reduced gravity experiments onboard the KC-135 aircraft. The apparatus will be configured for both floor-mount and free-floating operation providing access to reduction to 10(exp -2) and 10(exp -3) of normal respectively. It is planned to incorporate 'seat belt' restraints that will allow a safe transition from reduced gravity free-float to full gravity, at the end of the parabolic.

Wdowiak, Thomas J.↗
NASA NTRS1997

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerenes and their Correlation with Three Geometric Parameters: Group Order, Aromaticity, and Size

Calculations were performed on the valence contribution to the static molecular third-order polarizabilities (gamma) of thirty carbon-cage fullerenes (C60, C70, five isomers of C78, and twenty-three isomers of C84). The molecular structures were obtained from B3LYP/STO-3G calculations. The values of the tensor elements and an associated numerical uncertainty were obtained using the finite-field approach and polynomial expansions of orders four to eighteen of polarization versus static electric field data. The latter information was obtained from semiempirical calculations using the AM1 hamiltonian.

Moore, Craig E.↗