Search results for "Fuller"
showing 10 items of 203 documents
Atoms and molecules in cavities: A method for study of spatial confinement effects
1995
A general method for solving the problems of spatially confined quantum mechanical systems is proposed. The method works within the framework of the model space approximation. In the case of atoms and molecules trapped into any-shape microscopic cavity (like molecular sieves or fullerenes), the method reduces to a simple modification of the commonly used basis-set quantum chemical calculations. The modification consists of a particular rotation and projection in the model space, leading to solutions better adapted to the boundary conditions of the spatial confinement than the functions that describe the free systems. To illustrate how this method works, it has been applied to the hydrogen a…
Model-free determination of dissociation energies of polyatomic systems.
2001
We describe and apply a new procedure that allows a direct determination of dissociation energies of polyatomic systems (clusters, fullerenes, polymers, and other molecules) without any modeling of the systems under investigation. As an example, we have determined the dissociation energies of a series of gold clusters Au(+)n. A comparison with values obtained from statistical models of unimolecular dissociation shows that these models significantly fail to describe the data. In contrast, the new method yields values which are an order of magnitude more accurate, thus allowing one to experimentally set benchmarks for any theory which attempts to describe activated processes.
A paradigm of fullerene
2009
We study the dynamics of an electron constrained over the surface of a rigid sphere, with geometrical parameters similar to those of the C60 fullerene, embedded in a low intensity linearly polarized laser field. The model is shown to emit odd harmonics of the laser even at very low field intensity. For more intense laser fields, the spectrum presents odd harmonics and hyper-Raman lines shaped in a broad plateau. The spectrum of the model is compared to that theoretically obtained by other authors for more realistic models of C60. It is concluded that the model can be used as a paradigm for mesoscopic molecules in the fullerene family, particularly in practical applications where it is conve…
Elementary Polarizability of Sc/Fullerene/Graphene Aggregates and Di/Graphene–Cation Interactions
2014
Elementary Polarizability of Sc/Fullerene/Graphene Aggregates and Di/Graphene–Cation Interactions Interacting induced-dipoles polarization in code POLAR allows molecular polarizability, which is tested with Scn/Cn [fullerene/ graphene (GR)]/Scn@Cm clusters. Polarizability sees clusters of unlike sizes, parting isomers. Bulk limit is estimated from Clausius– Mossotti relation. Clusters are more polarizable than the bulk. Theory yielded this for small Sin/Gen/GanAsm; however, experiment, reversely for larger Sin/GanAsm/GenTem. Smaller clusters need not act like middle: surface dangling bonds cause small-clusters polarizability that resembles metallic. Code AMYR models GR(2)– Mz+. A 24-atom pl…
High-order harmonic generation in fullerenes using few- and multi-cycle pulses of different wavelengths
2012
We present the results of experimental and theoretical studies of high-order harmonic generation (HHG) in plasmas containing fullerenes using pulses of different duration and wavelength. We find that the harmonic cutoff is extended in the case of few-cycle pulses (3.5 fs, 29th harmonic) compared to longer laser pulses (40 fs, 25th harmonic) at the same intensity. Our studies also include HHG in fullerenes using 1300 and 780 nm multicycle (35 and 40 fs) pulses. For 1300 nm pulses, an extension of the harmonic cutoff to the 41st order was obtained, with a decrease in conversion efficiency that is consistent with theoretical predictions based on wave packet spreading for single atoms. Theoreti…
Production and trapping of carbon clusters for absolute mass measurements at ISOLTRAP
2001
Singly-charged carbon clusters C/sub n//sup +/ (n >or= 1) have been produced by laser-induced desorption and fragmentation of C/sub 60/ fullerenes and have been injected into and stored in the Penning trap system of the ISOLTRAP mass spectrometer at ISOLDE/CERN. The present study is the first step to extend the until now direct mass measurements at ISOLTRAP to absolute mass measurements by using clusters of /sup 12/C. (10 refs).
Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite
2018
In this work, we investigate the collision of a C fullerene with graphite using large-scale molecular dynamics simulations, where the interatomic forces are computed ‘on-the-fly’ by means of self-c...
Effect of Packing on Cluster Solvation of Nanotubes
2006
It is discussed the possibility of the existence of single-wall carbon nanotubes (SWNTs) in organic solvents in the form of clusters, containing a number of SWNTs. A theory is developed based on a bundlet model for clusters, which enables describing the distribution function of clusters by size. Comparison of the calculated values of solubility with experimental data would permit obtaining energetic parameters characterizing the interaction of an SWNT with its surrounding, in a solid phase or solution. Fullerenes—SWNTs are unique objects, whose behaviour in many physical situations is characterized by remarkable peculiarities. Peculiarities in solutions show up first in that fullerenes—SWNT…
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky dec…
2004
A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C60, and for the optical rotation of CNOFH2 and (−)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. …
Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage.
2015
Quantum chemical calculations show that metal−hydride molecules are more compact when they are placed inside a fullerene cage than when they are isolated molecules. The metal−hydrogen bond distance in ZrH4 becomes 0.15 A shorter when it is placed inside a C60 cage. Metal−polyhydride molecules with a large number of H atoms such as ScH15 and ZrH16, which are not bound as isolated molecules, are predicted to be bound inside a fullerene cage. It is also shown that two TiH16 clusters are bound inside a bicapped (9,0) carbon nanotube. Possible ways to make metal−hydrides inside C60 and nanotubes are suggested.