References of "Charlier, Jean-Christophe"
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See detailGas Sensing with Au-Decorated Carbon Nanotubes
Zanolli, Zeila ULg; Leghrib, Radouane; Felten, Alexandre et al

in ACS Nano (2011), 5(6), 4592-4599

The sensing properties of carbon nanotubes (CNTs) decorated with gold nanopar- ticles have been investigated by means of combined theoretical and experimental approaches. On one hand, first-principles and ... [more ▼]

The sensing properties of carbon nanotubes (CNTs) decorated with gold nanopar- ticles have been investigated by means of combined theoretical and experimental approaches. On one hand, first-principles and nonequilibrium Green's functions techniques give access to the microscopic features of the sensing mechanisms in individual nanotubes, such as electronic charge transfers and quantum conductances. On the other hand, drop coating deposition of carbon nanotubes decorated with gold nanoparticles onto sensor substrates and their characterization in the detection of pollutants such as NO2, CO, and C6H6 provide insight into the sensing ability of nanotube mats. Using the present combined approaches, the improvement in the detection of some specific gases (NO2 and CO) using Au-functionalized nanotubes is explained. However, for other gases such as C6H6, the Au nanoparticles do not seem to play a crucial role in the sensing process when compared with pristine CNTs functionalized with oxygen plasma. Indeed, these different situations can be explained by identifying the relationship between the change of resistance (macroscopic feature) and the shift of the Fermi level (microscopic feature) after gas adsorption. The understanding of the sensing ability at the atomic level opens the way to design new gas sensors and to tune their selectivity by predicting the nature of the metal that is the most appropriate to detect specific molecular species. [less ▲]

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See detailSpin transport in carbon nanotubes with magnetic vacancy-defects
Zanolli, Zeila ULg; Charlier, Jean-Christophe

in Physical Review. B, Condensed Matter and Materials Physics (2010), 81(16),

The spin-polarized electron transport properties of metallic carbon nanotubes containing vacancies are investigated using first-principles and nonequilibrium Green’s function techniques. Reconstructed ... [more ▼]

The spin-polarized electron transport properties of metallic carbon nanotubes containing vacancies are investigated using first-principles and nonequilibrium Green’s function techniques. Reconstructed mono- and trivacancies, containing carbon atoms with unsaturated bonds, behave like quasilocalized magnetic impurities. However, in conventional ab initio simulations, these magnetic defects are artificially repeated periodically (supercell method) and are thus incorrectly coupled by long range interactions. Consequently, a technique based on an open system with an isolated magnetic impurity is used here to accurately describe the local magnetic properties of these defects, revealing spin-dependent conductances in tubes, which could be exploited in spintronic nanodevices. [less ▲]

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See detailQuantum Spin Transport in Carbon Chains
Zanolli, Zeila ULg; Onida, Giovanni; Charlier, Jean-Christophe

in ACS Nano (2010), 4(9), 5174-5180

First-principles and non-equilibrium Green’s function approaches are used to predict spin-polarized electronic transport in monatomic carbon chains covalently connected to graphene nanoribbons, as ... [more ▼]

First-principles and non-equilibrium Green’s function approaches are used to predict spin-polarized electronic transport in monatomic carbon chains covalently connected to graphene nanoribbons, as recently synthetized experimentally (Jin, C.; et al. Phys. Rev. Lett. 2009, 102, 205501−205504). Quantum electron conductances exhibit narrow resonant states resulting from the simultaneous presence of open conductance channels in the contact region and on the chain atoms. Odd-numbered chains, which acquire metallic or semiconducting character depending on the nature of the edge at the graphene contact, always display a net spin polarization. The combination of electrical and magnetic properties of chains and contacts results in nanodevices with intriguing spintronic properties such as the coexistence of magnetic and semiconducting behaviors. [less ▲]

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See detailNO2 and CO interaction with plasma treated Au-decorated MWCNTs: Detection pathways
Leghrib, R.; Llobet, E.; Felten, A. et al

in Procedia Chemistry (2009), 1(1), 931-934

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See detailCarbon nanotubes randomly decorated with gold clusters: from nano(2)hybrid atomic structures to gas sensing prototypes
Charlier, Jean-Christophe; Arnaud, L.; Avilov, I. V. et al

in Nanotechnology (2009), 20(37),

Carbon nanotube surfaces, activated and randomly decorated with metal nanoclusters, have been studied in uniquely combined theoretical and experimental approaches as prototypes for molecular recognition ... [more ▼]

Carbon nanotube surfaces, activated and randomly decorated with metal nanoclusters, have been studied in uniquely combined theoretical and experimental approaches as prototypes for molecular recognition. The key concept is to shape metallic clusters that donate or accept a fractional charge upon adsorption of a target molecule, and modify the electron transport in the nanotube. The present work focuses on a simple system, carbon nanotubes with gold clusters. The nature of the gold–nanotube interaction is studied using first-principles techniques. The numerical simulations predict the binding and diffusion energies of gold atoms at the tube surface, including realistic atomic models for defects potentially present at the nanotube surface. The atomic structure of the gold nanoclusters and their effect on the intrinsic electronic quantum transport properties of the nanotube are also predicted. Experimentally, multi-wall CNTs are decorated with gold clusters using (1) vacuum evaporation, after activation with an RF oxygen plasma and (2) colloid solution injected into an RF atmospheric plasma; the hybrid systems are accurately characterized using XPS and TEM techniques. The response of gas sensors based on these nano2hybrids is quantified for the detection of toxic species like NO2, CO, C2H5OH and C2H4. [less ▲]

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See detailDefective carbon nanotubes for single-molecule sensing
Zanolli, Zeila ULg; Charlier, Jean-Christophe

in Physical Review. B, Condensed Matter and Materials Physics (2009), 80(15),

The sensing ability of metallic carbon nanotubes toward various gas species (NO2, NH3, CO, H2O, and CO2) is investigated via ab initio calculations and Nonequilibrium Green’s Functions technique, focusing ... [more ▼]

The sensing ability of metallic carbon nanotubes toward various gas species (NO2, NH3, CO, H2O, and CO2) is investigated via ab initio calculations and Nonequilibrium Green’s Functions technique, focusing on the salient features of the interaction between molecules and oxygenated-defective tubes. As the adsorption/desorption of molecules induces modulations on the electrical conductivity of the tube, the computation of the electron quantum conductance can be used to predict gas detection. Indeed, the analysis of the conductance curve in a small energy range around the Fermi energy reveal that oxygenated-defective nanotubes are sensitive to NO2, NH3, CO, and H2O, but not to CO2. Molecular selectivity can also be provided by the nature of the charge transfer. [less ▲]

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See detailElectronic properties and quantum transport in Graphene-based nanostructures
Dubois, Simon; Zanolli, Zeila ULg; Declerck, Xavier et al

in European Physical Journal B -- Condensed Matter (2009), 72(1), 1-24

Carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) represent a novel class of low-dimensional materials. All these graphene-based nanostructures are expected to display the extraordinary electronic ... [more ▼]

Carbon nanotubes (CNTs) and graphene nanoribbons (GNRs) represent a novel class of low-dimensional materials. All these graphene-based nanostructures are expected to display the extraordinary electronic, thermal and mechanical properties of graphene and are thus promising candidates for a wide range of nanoscience and nanotechnology applications. In this paper, the electronic and quantum transport properties of these carbon nanomaterials are reviewed. Although these systems share the similar graphene electronic structure, confinement effects are playing a crucial role. Indeed, the lateral confinement of charge carriers could create an energy gap near the charge neutrality point, depending on the width of the ribbon, the nanotube diameter, the stacking of the carbon layers regarding the different crystallographic orientations involved. After reviewing the transport properties of defect-free systems, doping and topological defects (including edge disorder) are also proposed as tools to taylor the quantum conductance in these materials. Their unusual electronic and transport properties promote these carbon nanomaterials as promising candidates for new building blocks in a future carbon-based nanoelectronics, thus opening alternatives to present silicon-based electronics devices. [less ▲]

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See detailExperimental and theoretical studies suggesting the possibility of metallic boron nitride edges in porous nanourchins
Terrones, M.; Charlier, Jean-Christophe; Gloter, A. et al

in Nano Letters (2008), 8(4), 1026-1032

We first describe the synthesis of novel and highly porous boron nitride (BN) nanospheres (100–400 nm o.d.) that exhibit a rough surface consisting of open BN nanocones and corrugated BN ribbons. The ... [more ▼]

We first describe the synthesis of novel and highly porous boron nitride (BN) nanospheres (100–400 nm o.d.) that exhibit a rough surface consisting of open BN nanocones and corrugated BN ribbons. The material was produced by reacting B2O3 with nanoporous carbon spheres under nitrogen at ca. 1750 °C. The BN nanospheres were characterized using scanning electron microscopy, high-resolution electron microscopy, and electron energy loss spectroscopy. The porous BN spheres show relatively large surface areas of ca. 290 m2/g and exhibit surprisingly stable field emission properties at low turn-on voltages (e.g., 1–1.3 V/µm). We attribute these outstanding electron emission properties to the presence of finite BN ribbons located at the surface of the nanospheres (exhibiting zigzag edges), which behave like metals as confirmed by first-principles calculations. In addition, our ab initio theoretical results indicate that the work function associated to these zigzag BN ribbons is 1.3 eV lower when compared with BN-bulk material. [less ▲]

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See detailWhy is Iridium the best substrate for single crystal diamond growth?
Verstraete, Matthieu ULg; Charlier, Jean-Christophe

in Applied Physics Letters (2005), 86

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See detailCatalyst consumption during growth of carbon nanofilaments on Pd seeds
Breton, Yannick; Fleurier, Romain; Salvetat, Jean-Paul et al

in Applied Physics Letters (2004), 85

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See detailAb initio study of MoS2 nanotube bundles
Verstraete, Matthieu ULg; Charlier, Jean-Christophe

in Physical Review. B : Condensed Matter (2003), 68

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