References of "Galli, G"
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See detailEPOXI: Comet 103P/Hartley 2 Observations from a Worldwide Campaign
Meech, K. J.; A'Hearn, M. F.; Adams, J. A. et al

in Astrophysical Journal (2011), 734(Letters), 11-9

Earth- and space-based observations provide synergistic information for space mission encounters by providing data over longer timescales, at different wavelengths and using techniques that are impossible ... [more ▼]

Earth- and space-based observations provide synergistic information for space mission encounters by providing data over longer timescales, at different wavelengths and using techniques that are impossible with an in situ flyby. We report here such observations in support of the EPOXI spacecraft flyby of comet 103P/Hartley 2. The nucleus is small and dark, and exhibited a very rapidly changing rotation period. Prior to the onset of activity, the period was ~16.4 hr. Starting in 2010 August the period changed from 16.6 hr to near 19 hr in December. With respect to dust composition, most volatiles and carbon and nitrogen isotope ratios, the comet is similar to other Jupiter-family comets. What is unusual is the dominance of CO[SUB]2[/SUB]-driven activity near perihelion, which likely persists out to aphelion. Near perihelion the comet nucleus was surrounded by a large halo of water-ice grains that contributed significantly to the total water production. [less ▲]

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See detailOptical properties and structure of nanodiamonds
Raty, Jean-Yves ULg; Galli, G.

in Journal of Electroanalytical Chemistry (2005), 584(1 Sp. Iss. SI), 9-12

We present a theoretical study of the structure and optical properties of nanodiamonds. Using ab initio molecular dynamics simulation, we confirm that quantum confinement effects become negligible between ... [more ▼]

We present a theoretical study of the structure and optical properties of nanodiamonds. Using ab initio molecular dynamics simulation, we confirm that quantum confinement effects become negligible between 2 and 3 nm in size. In this size domain, specific surface reconstructions occur upon sample dehydrogenation, leading to fullerene-capped structures, or 'bucky diamonds' with absorption spectra similar to the experiment. We finally show that the HOMO and LUMO states are interface states in the reconstructed structures. (c) 2004 Elsevier B.V.. All rights reserved. [less ▲]

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See detailFirst principle study of nanodiamond optical and electronic properties
Raty, Jean-Yves ULg; Galli, G.

in Computer Physics Communications (2005), 169(1-3), 14-1919

Nanometer sized diamond has been found in meteorites, proto-planetary nebulae and interstellar dusts, as well as in residues of detonation and in diamond films. Remarkably, the size distribution of ... [more ▼]

Nanometer sized diamond has been found in meteorites, proto-planetary nebulae and interstellar dusts, as well as in residues of detonation and in diamond films. Remarkably, the size distribution of diamond nanoparticles appears to be peaked around 2-5 nm, and to be largely independent of preparation conditions. Using ab-initio calculations, we have shown that in this size range nanodiamond has a fullerene-like surface and, unlike silicon and germanium, exhibits very weak quantum confinement effects. We called these carbon nanoparticles bucky-diamonds: their atomic structure, predicted by simulations, is consistent with many experimental findings. In addition, we carried out calculations of the stability of nanodiamond, which provided a unifying explanation of its size distribution in extra-terrestrial samples, and in ultra-nano crystalline diamond (UNCD) films. [All rights reserved Elsevier] [less ▲]

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See detailGrowth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations
Raty, Jean-Yves ULg; Gygi, F.; Galli, G.

in Physical Review Letters (2005), 95(9), 0961031-09610340961034

We report on ab initio molecular dynamics simulations of the early stages of single-walled carbon nanotube (SWCNT) growth on metal nanoparticles. Our results show that a sp2 bonded cap is formed on an ... [more ▼]

We report on ab initio molecular dynamics simulations of the early stages of single-walled carbon nanotube (SWCNT) growth on metal nanoparticles. Our results show that a sp2 bonded cap is formed on an iron catalyst, following the diffusion of C atoms from hydrocarbon precursors on the nanoparticle surface. The weak adhesion between the cap and iron enables the graphene sheet to "float" on the curved surface, as additional C atoms covalently bonded to the catalyst "hold" the tube walls. Hence the SWCNT grows capped. At the nanoscale, we did not observe any tendency of C atoms to penetrate inside the catalyst, consistent with total energy calculations showing that alloying of Fe and C is very unlikely for 1 nm particles. Root growth was observed on Fe but not on Au, consistent with experiment [less ▲]

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See detailCalculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation
Benedict, L. X.; Puzder, A.; Williamson, A. J. et al

in Physical Review. B : Condensed Matter (2003), 68(8), 85310-1-85310-85310-885310-85310-8

We present calculations of the optical absorption spectra of clusters SiH 4, Si 10H 16, Si 17H 36, Si 29H 24, and Si 35H 36, as determined from two different methods: the Bethe-Salpeter equation (BSE ... [more ▼]

We present calculations of the optical absorption spectra of clusters SiH 4, Si 10H 16, Si 17H 36, Si 29H 24, and Si 35H 36, as determined from two different methods: the Bethe-Salpeter equation (BSE) with a model dielectric function, and the time-dependent density-functional theory within the adiabatic local-density approximation (TDLDA). Single-particle states are obtained from local-density approximation (LDA) calculations and, for the BSE calculation, a quasiparticle gap correction is provided by quantum Monte Carlo calculations. We find that the exchange-correlation kernel of the TDLDA has almost no effect on the calculated spectra, while the corresponding attractive part of the electron-hole interaction of the BSE produces enhanced absorptive features at low energies. For the smallest cluster SiH 4, the two methods produce markedly different results, with the TDLDA spectra appearing closer to the experimental result. The gross features of the TDLDA and BSE spectra for larger clusters are however similar, due to the strong repulsive Coulomb kernel present in both treatments [less ▲]

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See detailQuantum confinement and fullerenelike surface reconstructions in nanodiamonds
Raty, Jean-Yves ULg; Galli, G.; Bostedt, C. et al

in Physical Review Letters (2003), 90(3), 0374011-03740140374014

We present x-ray absorption and emission experiments and ab initio calculations showing that the size of carbon diamond must be reduced to at least 2 nm, in order to observe an increase of its optical gap ... [more ▼]

We present x-ray absorption and emission experiments and ab initio calculations showing that the size of carbon diamond must be reduced to at least 2 nm, in order to observe an increase of its optical gap, at variance with Si and Ge where quantum confinement effects persist up to 6-7 nm. In addition, our calculations show that the surface of nanodiamond particles larger than sime 1 nm reconstructs in a fullerenelike manner, giving rise to a new family of carbon clusters: bucky diamonds. Signatures of these surface reconstructions are compatible with pre-edge features observed in measured absorption spectra [less ▲]

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See detailUltradispersity of diamond at the nanoscale
Raty, Jean-Yves ULg; Galli, G.

in Nature Materials (2003), 2(12), 792-795795

Nanometre-sized diamond has been found in meteorites, protoplanetary nebulae, and interstellar dusts, as well as in residues of detonation and in diamond films. Remarkably, the size distribution of ... [more ▼]

Nanometre-sized diamond has been found in meteorites, protoplanetary nebulae, and interstellar dusts, as well as in residues of detonation and in diamond films. Remarkably, the size distribution of diamond nanoparticles seems to be peaked around 2-5 nm, and to be largely independent of preparation conditions. We have carried out ab initio calculations of the stability of nanodiamond as a function of surface hydrogen coverage and of size. We have found that at about 3 nm, and for a broad range of pressures and temperatures, particles with bare, reconstructed surfaces become thermodynamically more stable than those with hydrogenated surfaces, thus preventing the formation of larger grains. Our findings provide an explanation of the size distribution of extraterrestrial and of terrestrial nanodiamond found in ultradispersed and ultracrystalline diamond films. They also provide an atomistic structural model of these films, based on the topology and structure of 2-3 nm diamond clusters consisting of a diamond core surrounded by a fullerene-like carbon network [less ▲]

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