Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

Abstract

Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp) 2 @CNT, Fe 2 (Cp) 3 @CNT, Fe(Cp) 2 @BNNT, and Fe 2 (Cp) 3 @BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods. Computed electronic structures of the Fe(Cp) 2 @CNT and Fe 2 (Cp) 3 @CNT nanopeapods suggest that their electric conductivity is primarily contributed by the CNT p channel while the electron hopping from the core Fe(Cp) 2 or Fe 2 (Cp) 3 to the sheath CNT may have some contribution to the transport properties. Encapsulating Fe(Cp) 2 into BNNT is more favorable for the electron conduction, owing to the splitting of the BNNT bandgap by the Fe(Cp) 2 state. In contrast, introducing Fe 2 (Cp) 3 into the BNNT is not beneficial to the conduction due to intramolecular electron transfer within the core Fe 2 (Cp) 3 which can cause a trap effect. Because the transport channels can be changed by the applied bias voltage, the transport properties cannot be solely predicted from the electronic structures of infinite systems alone. For computing transport properties, we use two-probe device model systems with a finite-sized nanopeapod sandwiched between two CNT electrodes. Again, we find that encapsulating either Fe(Cp) 2 or Fe 2 (Cp) 3 into CNTs has little effect on the conductivity owing to the strong metallic character of the CNT sheath. Encapsulating Fe(Cp) 2 into BNNTs can notably enhance electron conducting due to electron hopping from the core Fe(Cp) 2 to the sheath BNNT. Encapsulating Fe 2 (Cp) 3 into BNNTs, however, has little effect on the electron conductivity of BNNT nanopeapods due to the trap effect of the longer guest molecules. Hence, the length of guest molecules can effectively tune electronic and transport properties of the BNNT nanopeapods.

The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables

“…[41][42][43][44][45][46][47] Recently, multidecker organometallic sandwich NWs have attracted growing attention owing to their potential applications in molecular electronic and magnetic devices. 68,69 Here, we show that (VBz) n NWs can also be introduced into CNTs or BNNTs to form nanocables with multifunctional properties. 58,59 In particular, a NW system under intensive investigation is the vanadium-benzene multidecker (VBz) n (Bz = C 6 H 6 ) NW.…”

Influence of fluorine substitution on the morphology and structure of hydroxyapatite nanocrystals prepared by hydrothermal method

“…Nanocrystalline HAp is found in natural bone, where nanoscale apatite-like crystals mineralize collagen fibers [1e3]. Along with pristine HAp, HAp with the addition of other inorganic elements such as fluorine [4,5], strontium [6e8], europium [9], yttrium [10] etc., has been used for some specific application such as drug delivery [7,9] and light emitting [5] and luminescence applications [2,8]. Fluor-hydroxyapatite [FHAp; Ca 10 (PO 4 ) 6 (OH,F) 2 ] its fluoridated form, has gained its importance in the area of dental restoration because of its specific biological benefits including the resistance of apatite to resorption by body fluids [11].…”

The Application of Graphene and Its Derivatives to Energy Conversion, Storage, and Environmental and Biosensing Devices

“…Zhang et al have used a P25-rGO composite, which showed a seven times increase in visible-light photocatalytic activity. [255] The reduction of Cr(VI) with a maximum removal rate of 91% was achieved by the GR-TiO 2 composite under UV-light irradiation. Apart from this, GR-TiO 2 Fig.…”