Electronegativity scales and electronegativity-bond ionicity relations: A comparative study

Qteish, A.

doi:10.1016/j.jpcs.2018.09.012

Cited by 29 publications

(16 citation statements)

References 27 publications

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“…Compared with GaAs which has covalentionic mixed bonding characteristics with weak ionicity of 31%, 30 III-N and complex oxides materials exhibit higher ionicity. [31][32][33] Since substrate materials with higher ionicity provide greater variations in electrostatic potential above graphene, the cohesive ordering of adatoms on graphene for remote epitaxy is facilitated on these high-ionicity materials. 7 We have performed wet-and dry-transfer of graphene onto GaN after deoxidizing GaN surface.…”

Section: Resultsmentioning

confidence: 99%

“…In order to investigate if the principles discovered above are generally applicable to other material systems, we have performed and compared remote epitaxy of other materials with varied interface properties using wet- and dry-transfer methods. Compared with GaAs which has covalent-ionic mixed bonding characteristics with weak ionicity of 31%, III–N and complex oxides materials exhibit higher ionicity. − Since substrate materials with higher ionicity provide greater variations in electrostatic potential above graphene, the cohesive ordering of adatoms on graphene for remote epitaxy is facilitated on these high-ionicity materials . We have performed wet- and dry-transfer of graphene onto GaN after deoxidizing the GaN surface.…”

Section: Results and Discussionmentioning

confidence: 99%

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Impact of 2D–3D Heterointerface on Remote Epitaxial Interaction through Graphene

Kim

Liu

et al. 2021

ACS Nano

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Section: Resultsmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Impact of 2D–3D Heterointerface on Remote Epitaxial Interaction through Graphene

Kim

Liu

et al. 2021

ACS Nano

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“…The charge transfer between adsorbate and adsorbent was estimated using Bader charge analysis. [48][49][50] 3 | RESULTS AND DISCUSSION…”

Section: Methodsmentioning

confidence: 99%

“…The adsorption energy of hydrogen gas on ZnO‐NT adsorbent bed was estimated by

E_{ads} = E_{H_{2} + ZnO} - E_{ZnO} - E_{{normalH}_{2}}

where

E_{H_{2} + ZnO}

, E ZnO , and

E_{{normalH}_{2}}

are the total energies of ZnO‐NT with H 2 , ZnO‐NT without H 2 , and isolated H 2 gas molecule, respectively. The charge transfer between adsorbate and adsorbent was estimated using Bader charge analysis 48‐50 …”

Section: Methodsmentioning

confidence: 99%

Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

2020

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Spin-polarized density functional theory (DFT) is employed to study the adsorption of H 2 gas molecules on zinc oxide nanotubes (ZnO-NTs) with intrinsic defects (oxygen and zinc vacancies) and dopants (Pd and Pt). Results indicate that defects lead to a strong chemisorption process, associated with strong splitting of the H 2 molecule, rendering an irreversible process; that is, desorption is not possible. Such strong chemisorption process results in large adsorption energy and charge transfer between the defective-ZnO-NTs and H 2 molecules. On the other hand, a weaker chemisorption process, associated with weak splitting of H 2 molecule, takes place in the case of Pd or Pt dopants. The chemisorption of H 2 on defective sites and dopants changes the energy gap to a large extent, resulting in major changes in the electrical conductivity of the ZnO-NTs and consequently revealing their relevance for gas sensing applications with an enhancement of sensor response. From a different perspective, Pd ought to be a good dopant for ZnO-NT based hydrogen storage material as it weakens the adsorption strength between H 2 and ZnO-NT.

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“…Electronegativity is a widely accepted notion in the field of science which assists in describing relations between species and their probable behaviour or reactions. [1][2][3][4][5][6] It is a means through which electronic arrangement in any atom/molecule/ ion, whether static or dynamic, can be understood. [7,8] Such information is very valuable in predicting and explaining physicochemical as well as biochemical properties of a species.…”

Section: Introductionmentioning

confidence: 99%

A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

2021

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Electronegativity (χ) is an old yet valuable concept having multidisciplinary applications. To advance the understanding of this concept, an electronegativity model has been proposed based on polarizability within the context of Floating Spherical Gaussian Orbital (FSGO) approach. The model provides atomic electronegativity scale for 120 elements. The calculated electronegativity presents marked periodicity and relates well with other electronegativity scales. Further, Electronegativity Equalization Principle is validated by the computed electronegativity data. The proposed scale has also been successfully applied to compute Fermi energy for some metal oxides. In accordance with the literature, this is the first FSGO-polarizability based model of electronegativity.

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Electronegativity scales and electronegativity-bond ionicity relations: A comparative study

Cited by 29 publications

References 27 publications

Impact of 2D–3D Heterointerface on Remote Epitaxial Interaction through Graphene

Impact of 2D–3D Heterointerface on Remote Epitaxial Interaction through Graphene

Role of defects and dopants in zinc oxide nanotubes for gas sensing and energy storage applications

A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

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