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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.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Quantum Chemistry Study of Cycloaddition Pathways for the Reaction of o-Benzyne with Fullerenes and Carbon Nanotubes

Functionalization of fullerenes via the [2+2] cycloaddition reaction with o-benzyne has been demonstrated in the laboratory. In contrast, [2+4) cycloaddition products are formed when benzyne reacts with planar polycyclic aromatic hydrocarbons. Using density functional theory (DFT) calculations with Becke's hybrid functional and small contracted gaussian basis sets, we are able to reproduce these product preferences. The objective of this work is to explore the functionalization of carbon nanotubes. We have studied o-benzyne cycloaddition products with a [14,0] single-walled nanotube. We find both the [2+2] and [2+4] adducts to be stable, with the latter product being somewhat favored.

Jaffe, Richard↗
NASA NTRS1997

Toroidal Single Wall Carbon Nanotubes in Fullerene Crop Circles

We investigate energetics and structure of circular and polygonal single wall carbon nanotubes (SWNTs) using large scale molecular simulations on NAS SP2, motivated by their unusual electronic and magnetic properties. The circular tori are formed by bending tube (no net whereas the polygonal tori are constructed by turning the joint of two tubes of (n, n), (n+1, n-1) and (n+2, n-2) with topological pentagon-heptagon defect, in which n =5, 8 and 10. The strain energy of circular tori relative to straight tube decreases by I/D(sup 2) where D is torus diameter. As D increases, these tori change from buckling to an energetically stable state. The stable tori are perfect circular in both toroidal and tubular geometry with strain less than 0. 03 eV/atom when D greater than 10, 20 and 40 nm for torus (5,5), (8,8) and (10, 10). Polygonal tori, whose strain is proportional to the number of defects and I/D are energetically stable even for D less than 10 nm. However, their strain is higher than that of perfect circular tori. In addition, the local maximum strain of polygonal tori is much higher than that of perfect circular tori. It is approx. 0.03 eV/atom or less for perfect circular torus (5,5), but 0.13 and 0.21 eV/atom for polygonal tori (6,4)/(5,5) and (7,3)/(5,5). Therefore, we conclude that the circular tori with no topological defects are more energetically stable and kinetically accessible than the polygonal tori containing the pentagon-heptagon defects for the laser-grown SWNTs and Fullerene crop circles.

Han, Jie↗
NASA NTRS1998

Modeling Intermolecular Interactions in Nanotubes, Fullerenes and Graphite using a New Long-Range Potential

The cohesive energy and compressibility of strands of a single-wall nanotube rope has been computed using a new long-range potential energy function derived from accurate ab initio quantum chemistry calculations of the benzene dimer and calibrated for energetic and mechanical properties of graphite (at pressures up to 12 GPa). We also use this potential to calculate a variety of properties of carbon nanotubes (both single- and multi-wall) and fullerenes. Extensive comparisons are made with previously published potentials.

Jaffe, Richard↗
NASA NTRS1994

Thermal Decomposition of Fullerene Mix

Experiments to determine the cause of fullerene decomposition at temperatures above 973k were conducted by spectroscopic analysis of samples heated in vacuo.

decay curves↗
NASA NTRS2008

Are Fullerenes Relevant to Cosmochemistry? A New Finding

The abundances of noble gases found in primitive, carbonaceous meteorites are unexpected when compared with our Sun. Known as Q-gases (Q for some unknown carrier dubbed quintessence ), this anomaly has remained a mystery since it was discovered in 1975. Q-gases are characterized by increasing depletions with decreasing atomic number (Z) relative to solar noble gases and normalized to 132Xe (Figure 1). This Q-gas mass fractionation is unexplained, and its investigation is important to understanding the origin of the solar system. However, the subject is fraught with controversy, in part due to the complex nature of Q and in part due to claims of some researchers that cannot be reproduced by other investigators. The topic is discussed in numerous places [e.g., 1-4], with models of Q falling into two basic categories, both involving carbon entrapment of noble gases. First (Group A), there is the conservative two-dimensional view that Q-gases are adsorbed or sorbed onto a "labyrinth" of graphite or carbon grains [5-9], or they undergo active capture onto growing surfaces [6]. Second (Group B), there is the view holding to the remarkable property of carbon discovered in 1985. Carbon can curl up into closed geometries of hexagon- and pentagon-shaped carbon-ring configurations, a property ignored completely by Group A. Group B thinks of Q as a three-dimensional structure of endohedral carbon cages like fullerenes, carbon onions, or some class of carbon nanotubes [3, 4, 10]. Group B does not exclude Group A effects.

Wilson, T. L.↗
DOE OSTI2026

From PAH to fullerenes: Closing a nano bowl with a nano lid

Quantum chemical DLPNO-CCSD(T)/cc-pVDZ//B3LYP/6–31G(d) calculations have been performed to unravel the formation mechanism of buckminsterfullerene (C 60 ) via the reaction of the C 40 nano bowl (C 40 H 10 ) and corannulene (C 20 H 10 ). The generated potential energy surfaces and molecular properties were further utilized to evaluate equilibrium constants and rate constants of elementary chemical reactions involved in the C 60 synthesis. The overall C 40 H 10 + C 20 H 10 → C 60 + 10H 2 reaction is shown to be highly exoergic and hence thermodynamically favorable at temperatures above 700 K and a kinetically feasible pathway under high-temperature conditions was revealed. This route involves hydrogen atom abstraction steps to activate closed-shell reactants/intermediates alternating with cyclodehydrogenation reactions eventually zipping the edges between the reacting C 40 and C 20 units by consecutive closures of six- and five-membered rings between them. The reaction is driven/catalyzed by hydrogen atoms which carry out the hydrogen abstractions from C 60 H x and are later recovered on the cyclodehydrogenation stages. The initial association reaction, C 40 H 9 + C 20 H 10 → C 60 H 18 + H, linking the two units by a covalent C-C bond appears to represent the kinetic bottleneck of the whole multistep process. This reaction is fast at low temperatures but slows down and has its equilibrium shifted toward the reactants at high temperatures. Here, the feasibility of the proposed mechanism corroborates the hypothesis that C 60 can be produced through a series of elementary reactions typical for the PAH growth.

Equilibrium constant↗
DOE OSTI2025

Spherical Congeners of Polyaromatic Compounds Approaching C 20 - and C 60 -Fullerene-Type Structures

A series of three symmetric, hollow spherical, and shape-persistent molecular organic cages analogous to C 20 and C 60 were examined by computational modeling, analyzing structural elements, strain indicators, and physical properties relevant for potential applications. The compounds are covalent aromatic cages based on 1,3,5-substituted benzene nodes linked by paraphenylene or para-pyrenylene-connectors, with diameters varying from 2.3 to 4.2 nm. The apertures in the cage interior are varied by virtue of the cage type (C 20 - or C 60 -type cage) and the linear connectors placed between the C 6 H 3 -units. NBO and MESP analyses indicate the presence of electrophilic and nucleophilic sites in the molecular skeleton. In the cages with the phenylene-connectors, the HOMO−LUMO gaps are close to 4.0 eV. In the cage coated with an enlarged polyaromatic spacer (pyrene-unit), the gap is reduced by approximately 0.4 eV.

Aromatic compounds↗
DOE OSTI2026

Incorporating a naphthalene diimide polymer into a fullerene electron-transport layer to improve the fracture energy of perovskite solar cells

By blending a naphthalene diimide polymer into C 60 , we made a solution-processed electron-transport layer (ETL) for perovskite solar cells with fracture energies of 1.25 J m −2 , over 3× higher than that of thermally evaporated C 60 . Fracture energies were measured in a double cantilever beam configuration, and fracture surface images showed a fracture location near the ETL/perovskite interface, indicating a toughening of the interface between the ETL and Ag. We show that this modification to the ETL has no adverse effect on solar cell performance, and highlight the additional benefit of reduced parasitic absorption; a finding relevant for tandem solar cells.

electron transport layer↗
NASA NTRS1991

Atomic force microscope studies of fullerene films - Highly stable C60 fcc (311) free surfaces

Atomic force microscopy and X-ray diffractometry were used to study 1500 A-thick films of pure C60 grown by sublimation in ultrahigh vacuum onto a CaF2 (111) substrte. Topographs of the films did not reveal the expected close-packed structures, but they showed instead large regions that correspond to a face-centered cubic (311) surface and distortions of this surface. The open (311) structure may have a relatively low free energy because the low packing density contributes to a high entropy of the exposed surface.

Snyder, Eric J.↗
NASA NTRS1993

Geochemistry and cosmochemistry of fullerenes 3: Reaction of C60 and C70 with ozone

C60 and C70 dissolved in toluene were treated with O2 gas containing 2.6 volume percent ozone and with O3-free oxygen. No reaction products were detected for 0.1 mole of O2 passed through the solution, but destruction of C60 was clearly detectable for a dose of 10(exp -6) moles of O3. C70 was destroyed more slowly than C60. Among the substances remaining in solution, we identified C60O, C70O, C60O2, C60O3, and C60O4. C60 crystals exposed to O3 at room temperature became less soluble in toluene in a matter of days, but oxides were apparently not formed.

Heymann, D.↗
NASA NTRS1998

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerene and Their Correlation with Three Geometric Properties: Symmetry, Aromaticity, and Size

The static third-order polarizabilities (gamma) of C60, C70, five isomers of C78 and two isomers of C84 were analyzed in terms of three properties, from a geometric point of view: symmetry, aromaticity and size. The polarizability values were based on the finite field approximation using a semiempirical Hamiltonian (AM1) and applied to molecular structures obtained from density functional theory calculations. Symmetry was characterized by the molecular group order. The selection of 6-member rings as aromatic was determined from an analysis of bond lengths. Maximum interatomic distance and surface area were the parameters considered with respect to size. Based on triple linear regression analysis, it was found that the static linear polarizability (alpha) and gamma in these molecules respond differently to geometrical properties: alpha depends almost exclusively on surface area while gamma is affected by a combination of number of aromatic rings, length and group order, in decreasing importance. In the case of alpha, valence electron contributions provide the same information as all-electron estimates. For gamma, the best correlation coefficients are obtained when all-electron estimates are used and when the dependent parameter is ln(gamma) instead of gamma.

Moore, C. E.↗
NASA NTRS2000

Curvature Dependent Reactivity of Fullerenes and Nanotubes

Dependence of pyramidalization angle, examples of nanotube surfaces, internal and external reactivity, and binding energies are some of the topics discussed in this conference presentation preprint. Final conclusions include the relationship between the pyramidal angle of the surface and its associated external reaction energy.

Park, Seongjun↗
NASA NTRS2001

Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

Srivastava, Deepak↗
NASA NTRS1998

Fullerene Derived Molecular Electronic Devices

The carbon Nanotube junctions have recently emerged as excellent candidates for use as the building blocks in the formation of nanoscale electronic devices. While the simple joint of two dissimilar tubes can be generated by the introduction of a pair of heptagon-pentagon defects in an otherwise perfect hexagonal grapheme sheet, more complex joints require other mechanisms. In this work we explore structural and electronic properties of complex 3-point junctions of carbon nanotubes using a generalized tight-binding molecular-dynamics scheme.

Menon, Madhu↗