A tunnelling study on polymer/1T-LixTaS2layered nanocomposites

Enomoto, Hikoe; Takai, Hiroyuki; Ozaki, Hajime; Lerner, Michael

doi:10.1088/0953-8984/16/36/004

Cited by 5 publications

(3 citation statements)

References 44 publications

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“…In recent years, conducting polymers have attracted much attention because of their unique properties and potential applications in solar cells, biosensors, color displays, and so on. Polyaniline (PANI) is a promising conductive polymer with interesting electrical properties 1–5. Polyaniline can be converted from insulator to conductor by simple protonation.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of oligoaniline doped by inorganic and organic acids

Yang¹,

Hou²,

Feng³

et al. 2008

Int J of Quantum Chemistry

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ABSTRACT:The electronic structure of doped-oligoaniline with various dopants is investigated by means of DFT method. After doping by hydrochloric acid (HCl) and camphorsulfonic acid (HCSA), the alternation of bond-lengths is decreased and the coplanarity of adjacent aromatic rings is increased. The -conjugating effect is increased in the electronic nature of Ph-N system because the electrons can be delocalized along the backbone of oligoaniline where the hydrogen bonds as a bridge transfer the electrons. The electronic structure of polaron and bipolaron conformation and their relative stability is discussed, indicating that the preferable conformation is dependant on various dopants. The calculation results reveal that there is a relatively stronger interaction between the organic dopant of HCSA and N atoms of PANI, and more charge transfer between PANI and HCSA is a reason for the fact that the conductivity of HCSA-doped PANI is higher than that of HCl-doped PANI. The doping mechanism is proposed based on the calculation results.

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Section: Introductionmentioning

confidence: 99%

Electronic structure of oligoaniline doped by inorganic and organic acids

Yang¹,

Hou²,

Feng³

et al. 2008

Int J of Quantum Chemistry

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“…In recent years, conducting polymeric nanocomposites have attracted much attention because of their unique and novel properties and a wide variety of potential applications. − Of particular interest are nanocomposites based on polyaniline (PANI) which are being investigated for applications in solar cells, biosensors, and color displays. − A prime example of the family of PANI-based nanocomposites is (PANI) x V 2 O 5 · n H 2 O . Here the combination of the conducting properties of PANI and the inorganic host, V 2 O 5 · n H 2 O xerogel, results in a nanomaterial with interesting charge- and ion-transport characteristics. , No simulations or theoretical studies of the physical properties of these materials have been done thus far, mainly because their nanocrystalline state made it difficult to determine the atomic-scale structure in detail.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3][4][5] Of particular interest are nanocomposites based on polyaniline (PANI) which are being investigated for applications in solar cells, biosensors, and color displays. [6][7][8][9][10] A prime example of the family of PANI-based nanocomposites is (PANI) x V 2 O 5 ‚ nH 2 O. 11 Here the combination of the conducting properties of PANI and the inorganic host, V 2 O 5 ‚nH 2 O xerogel, results in a nanomaterial with interesting charge-and ion-transport char-acteristics.…”

Section: Introductionmentioning

confidence: 99%

Three-Dimensional Structure of Nanocomposites from Atomic Pair Distribution Function Analysis: Study of Polyaniline and (Polyaniline)_0.5V₂O₅·1.0H₂O

et al. 2005

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The three-dimensional structures of emeraldine base polyaniline (PANI) and (polyaniline)(0.5)V(2)O(5) x 1.0 H(2)O have been determined by total X-ray scattering experiments. Atomic pair distribution functions (PDF) were measured to obtain experimental observables against which structural models were tested and refined. The PDF approach is necessary because of the limited structural coherence in these nanostructured materials. Polyaniline possesses a well-defined local atomic arrangement that can be described in terms of an 84-atom orthorhombic unit cell. The nanocomposite (PANI)(0.5)V(2)O(5) x 1.0 H(2)O too is locally well ordered and may be described in terms of a small number of structure-sensible parameters. The PDF approach allows the construction of structure models of PANI and (PANI)(0.5)V(2)O(5) x 1.0 H(2)O on the basis of which important materials' properties can be explained predicted and possibly improved.

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Density Functional Theoretical Studies on Polyaniline/HNb₃O₈ Layered Nanocomposites

Yang¹,

Hou²,

Feng³

et al. 2007

Adv Funct Materials

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A theoretical study of polyaniline (PANI)/HNb3O8 layered nanocomposites has been performed based on ab initio calculations and experimental data. The Brønsted acidity of the layered niobic acid, and the interaction between the interlayered polyaniline molecules and the inorganic slabs in PANI/HNb3O8 nanocomposites, have been investigated. For the intercalation process of organic species into layered niobic acid, it is important to clarify whether the source of Brønsted acidity arises from the interlayered or hydrated protons. Thus, three inorganic layer structures, KNb3O8, HNb3O8, and HNb3O8·H2O, are evaluated, and the results show that there is only a minor contribution to the total acidity if the hydrogen is tightly bound by the inorganic slab. After the interlayered aniline monomers are polymerized within the acidic inorganic layers, two orientated structures of PANI molecules are calculated in which the interlayered C6 rings are perpendicular and parallel to the inorganic slabs, respectively, based on the experimental results. In comparison, PANI molecules in the latter orientation are placed in a relatively narrower interlayer space, and the hydrated proton cannot simultaneously form two effective hydrogen bonds with the O atom of Nb3O8– and an N atom of the PANI molecule because of the orientation requirement of the hydrogen bond. The interlayered hydrated proton cannot effectively transfer electrons between the PANI molecule and the inorganic slab. A similar conclusion is also reached from a detailed analysis of band structure and density of states (DOS). The calculated results are in good agreement with the experimental fact that a relatively higher conductivity is apparent in the former rather than in the latter.

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A tunnelling study on polymer/1T-Li_xTaS₂layered nanocomposites

Cited by 5 publications

References 44 publications

Electronic structure of oligoaniline doped by inorganic and organic acids

Electronic structure of oligoaniline doped by inorganic and organic acids

Three-Dimensional Structure of Nanocomposites from Atomic Pair Distribution Function Analysis: Study of Polyaniline and (Polyaniline)_0.5V₂O₅·1.0H₂O

Density Functional Theoretical Studies on Polyaniline/HNb₃O₈ Layered Nanocomposites

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A tunnelling study on polymer/1T-LixTaS2layered nanocomposites

Cited by 5 publications

References 44 publications

Electronic structure of oligoaniline doped by inorganic and organic acids

Electronic structure of oligoaniline doped by inorganic and organic acids

Three-Dimensional Structure of Nanocomposites from Atomic Pair Distribution Function Analysis: Study of Polyaniline and (Polyaniline)0.5V2O5·1.0H2O

Density Functional Theoretical Studies on Polyaniline/HNb3O8 Layered Nanocomposites

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A tunnelling study on polymer/1T-Li_xTaS₂layered nanocomposites

Three-Dimensional Structure of Nanocomposites from Atomic Pair Distribution Function Analysis: Study of Polyaniline and (Polyaniline)_0.5V₂O₅·1.0H₂O

Density Functional Theoretical Studies on Polyaniline/HNb₃O₈ Layered Nanocomposites