ChemInform Abstract: Hydrogen Storage in Single‐Walled Carbon Nanotubes at Room Temperature.

Liu, C.; Fan, Yueying; Liu, M.; Cong, Huai‐Ping; Cheng, Hui‐Ming; Dresselhaus, M. S.

doi:10.1002/chin.200005015

Cited by 30 publications

(47 citation statements)

References 1 publication

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“…The values of the B-P bond distances indicate that the effects of Fig. 1 a, b Two-dimensional (2D) views of the Ge-doped (4,4) armchair BPNTs in the Ge B and Ge P models, c 2D views of pristine (4,4) armchair single-walled BPNTs, and d, e three-dimensional (3D) views of the Ge-doped (4,4) armchair BPNTs in the Ge B and Ge P models the Ge dopant are important for the B-P bond distances close to the Ge-doped regions, whereas the values for other bonds do not show notable changes. The bond angles shown in Table 1 indicate some difference in comparison with the pristine model, reflecting some structural deformations.…”

Section: Structures Of the (44) Armchair Bpntsmentioning

confidence: 99%

“…The structural properties consisting of the B-P bond lengths, bond angles, tip diameters, dipole moments (l), energies, and band gaps for the investigated models of the (4,4) armchair BPNTs are summarized in Tables 1 and 2. There are two forms of the Ge-doped BPNTs for the (4,4) armchair model, one in which a Ge atom replaces a B atom in the Ge B model (Fig. 1a) and one in which a Ge atom replaces a P atom in the Ge P model (Fig.…”

Section: Structures Of the (44) Armchair Bpntsmentioning

confidence: 99%

“…1, the atoms of the BPNTs are numbered in order to describe the relevant structural parameters. We optimized the investigated models of the (4,4) armchair BPNTs at the B3LYP/6-31G* computational level. The results presented in Table 1 indicate that the average B-P bond lengths are almost the same in the pristine (4,4) armchair BPNT (Fig.…”

Section: Structures Of the (44) Armchair Bpntsmentioning

confidence: 99%

“…The synthesis of carbon fullerene C 60 by Smalley et al [1] and carbon nanotubes (CNTs) by Ijima [2] caused a burst of activity due to their extraordinary structural, mechanical, chemical, physical, and electronic properties [2][3][4] and applications as novel materials [5,6]. The electronic properties of CNTs depend on their length, tubular diameter, and chirality.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, doping of BPNTs with Ge atoms may be able to yield changes in the interactions between the nanotube and foreign atoms or molecules. Also, Ge-doped (4,4) armchair BPNTs can be used as n-or p-type semiconductors, depending on the substitution of B or P atoms by Ge; therefore, the electronic structure properties of such BPNTs are important. The objective of the present work is to study the electronic structure properties of Ge-doped BPNTs by performing density functional theory calculations of the NMR and NQR parameters of representative models of (4,4) armchair BPNTs (Fig.…”

Section: Introductionmentioning

confidence: 99%

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Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Baei

2011

Monatsh Chem

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Density functional theory (DFT) calculations were performed to investigate the electronic structure properties of Ge-doped boron phosphide nanotubes (BPNTs) as a semiconductor at the B3LYP/6-31G* level of theory in order to evaluate the influence of Ge doping on (4,4) armchair BPNTs. We extended the DFT calculations to predict the electronic structure properties of Ge-doped boron phosphide nanotubes, which are very important for production of solid-state devices and other applications. The isotropic (CS I ) and anisotropic (CS A ) chemical shielding parameters for the sites of various 11 B and 31 P atoms, and the quadrupole coupling constant (C Q ) and asymmetry parameter (g Q ) at the sites of various 11 B nuclei, were calculated in pristine and Ge-doped (4,4) armchair BPNT models. The calculations indicated that, in these two forms of Ge-doped BPNTs, the binding energies are not attractive and do not characterize a chemisorption process. In comparison with the pristine model, the band gap of the two forms of Ge-doped BPNTs is reduced and increases their electrical conductance. The dipole moments of the Ge-doped BPNT structures show notable changes with respect to the pristine model. The nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) results show that the Ge B model is a more reactive material than the pristine or Ge P model.

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Section: Structures Of the (44) Armchair Bpntsmentioning

confidence: 99%

Section: Structures Of the (44) Armchair Bpntsmentioning

confidence: 99%

Section: Structures Of the (44) Armchair Bpntsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Baei

2011

Monatsh Chem

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Smart Nanomaterials for Space and Energy Applications

Yadav

Singh

Tiwari

et al. 2012

Intelligent Nanomaterials

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Severe environment survivability is the key matter in the development of new space/energy-based applications of smart nanomaterials. They must exhibit excellent physical properties accompanied by lightweight, reusability, and multifunctional capabilities, along with processes that involve either low-energy consumption or a highly efficient method of energy storage, conversion, or production. Our chapter presents a scientific and technical discussion related to the smart nanomaterials, as well as nanocomposites that reflect the need for lightweight materials with potential multifunctional, self-healing, or smart capabilities. Additionally, the chapter focuses on smart nanomaterials for space applications, including metal/oxides/selenides nanoparticles, quantum dots, nanowires, and nanotubes and their composites exhibiting multifunctional properties. We introduce not only the synthesis, properties, modifications, but also the various applications in photovoltaics, batteries, hydrogen storage, and supercapacitors, and energy applications of smart nanomaterials, which focus on their synthetic methods, including sol/sol-gel, hydro/solvothermal, oxidation, deposition, sonochemical, and microwave-assisted approaches.

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Different filler effect of carbon nanotube and graphene nanoplatelet in the poly(arylene ether nitrile) matrix

Yang¹,

Wang²,

Zhan³

et al. 2012

Polymer International

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The different filler effects of identical nitrile‐functionalized carbon nanotubes (CNTs) and graphene nanoplatelets (GNs) in a poly(arylene ether nitrile) (PEEN) matrix were investigated. PEEN/CNT and PEEN/GN composites were prepared by a facile solution‐casting method and systematically investigated for their differences in morphological, thermal and rheological properties. In the PEEN matrix GNs contact one another in a plane‐to‐plane manner, while CNTs are separated. Compared with PEEN/CNT composites, PEEN/GN composites below 2 wt% filler content exhibited higher thermal stability. Rheological properties of the resulting composites indicated that PEEN/GN composites were more sensitive to strain and exhibited higher η*, G′ and G″ than PEEN/CNT composites. The rheological percolation for CNTs is over 2 wt%, higher than that for GNs (around 1 wt%). All these differences originate from the different dimensions and structures of CNTs and GNs: GNs with a flake‐like structure and larger surface area can have stronger physical and interfacial interactions with the polymer matrix. This work gives a comparative view of the different filler effects that functionalized CNTs and GNs can have in the polymer host. With identical processing technology, GNs can show a stronger filler effect than CNTs. © 2012 Society of Chemical Industry

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ChemInform Abstract: Hydrogen Storage in Single‐Walled Carbon Nanotubes at Room Temperature.

Cited by 30 publications

References 1 publication

Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Smart Nanomaterials for Space and Energy Applications

Different filler effect of carbon nanotube and graphene nanoplatelet in the poly(arylene ether nitrile) matrix

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