Search results for "FULLERENE"

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.

Synthèse de mono et diphosphines dérivées d'amino acides ou de peptides, appliquées en chimie de coordination et pour le greffage de fullerène C60

2013

The synthesis of secondary phosphine borane amino acids or dipeptides and their applications for the preparation of chiral ligands or for the grafting of fullerene, is described. These compounds were synthesized in good yield (up to 98%) without racemization. The principle of the synthesis is based on the alkylation of primary phosphine borane with a γ-iodo amino acid using phase transfer conditions. Tertiary diphosphine amino acids are obtained with 70% yield after a second alkylation. These compounds are one of the first examples of diphosphine grafted with a P-C bond on the side chain of amino acid. First of all, mono and diphosphine amino acid derivatives were used in asymmetric allylic…

As the change in ternary agent structure influence the chiral recognition ability of pyrene/heptakis-(6-amino)-(6-deoxy)-b-cyclodextrin

LIQUIDI IONICI E FULLERENI: PIATTAFORME PER NUOVI MATERIALI

The synthesis of innovative catalysts based on different carbon nanoforms (CNFs), namely fullerene C60 and carbon nanotubes (CNTs), and their application in Suzuki and Heck C-C coupling reactions, constitutes the common thread of the first part (Chapter 1 and 2) of this thesis. C60 and CNTs were functionalized with ionic liquids (ILs) and poly-amidoamine (PAMAM) dendrimers, respectively, and used as supports for palladium nanoparticles (PdNPs). Moreover, additional supported catalytic systems based on one of the synthesized C60-IL hybrids were prepared and successfully employed in the title coupling reactions. The final part (Chapter 3) of the thesis deals on the microwave-mediated synthesi…