Inorganic Electrides

Li, Zhenyu; Yang, Jinlong; Hou, Jiwei; Zhu, Qingshi

doi:10.1002/chem.200305315

Cited by 18 publications

(16 citation statements)

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“…The two phonons are similar to the results seen in x=0.7 crystal at high temperature, [10] both being close to the frequency of a hard E 1u mode as predicted by symmetry analysis. [15] However, below 100 K, three additional phonon modes at 102, 282, and 435 cm −1 could be seen clearly. The appearance of the new phonon modes suggests the change of the structure.…”

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confidence: 92%

Infrared Spectroscopy of the Charge Ordering Transition ofNa0.5CoO2

Wang

et al. 2004

Phys. Rev. Lett.

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We report infrared reflectivity study of charge ordering in a Na0.5CoO2 single crystal. In comparison with x=0.7 and 0.85 compounds, we found that the effective carrier density increases systematically with decreasing Na contents. The charge ordering transition only affects the optical spectra below 1000 cm(-1). A hump near 800 cm(-1) develops below 100 K, which is accompanied by the appearance of new lattice modes as well as the strong antiresonance feature of phonon spectra. These observations signify a polaronic characteristic of charge carriers. Below T(co), an optical gap develops at the magnitude of 2Delta approximately 3.5k(B)T(co) (T<

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confidence: 92%

Infrared Spectroscopy of the Charge Ordering Transition ofNa0.5CoO2

Wang

et al. 2004

Phys. Rev. Lett.

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“…Intercalating alkali atom Cs in pure silica zeolite ITQ‐4 (Cs 4 Si 32 O 64 ) is proposed as the first inorganic electride . The DFT calculations indicate that, with Cs doped in ITQ‐4, interstitial bands appear in the energy gap near the bottom of conduction bands, which mainly originate from the Cs 6 s electrons . The charge density map of interstitial bands (Figure ) shows clearly that the donated electrons distribute mainly within the zeolite channel, and the characteristics of confined electron overlaps between adjacent charge density maxima are similar to those of the organic electride.…”

Section: Computational Characterizationmentioning

confidence: 94%

Electride: from computational characterization to theoretical design

Zhao

Kan

2016

WIREs Comput Mol Sci

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Electrides are a class of materials in which anionic electrons are spatially separated from the positively charged crystalline framework. With such a unique structure, electrides show great potential in various applications, such as superconductivity, electronics, and catalysis. A number of organic and inorganic electrides have been successfully synthesized in experiment, and their novel electronic structures are studied both computationally and experimentally. Computational characterization can provide information which is difficult to be obtained from experiment. In electronic structure calculations, charge density, noncovalent interaction (NCI) index, electron localization function (ELF), and electrostatic potential (ESP) can be analyzed to identify anionic electrons in confined space. On the other hand, theoretical studies can also be used to design new electrides, such as in a recent instance of two-dimensional (2D) electride screening. Alternatively, new applications and novel electron systems based on electrides can be explored theoretically. As an example, based on Ca 2 N electride, an intrinsic 2D electron gas system in free space (2DEG-FS) has been proposed. With the aid of computational characterization and theoretical design, electride study will continue to be an important field in materials science.

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“…Rapid advancement of the electronic technologies necessitates the development of novel functional materials with cheap, non-hazardous, electronically conductive and tunable characteristics for the enhancement of electronic properties. In recent years, there has been a growing interest in inorganic electride materials because of their promising applications in electronics due to their low work function and good electronic conductivity [1][2][3][4][5][6][7]. As there are chemically independent electrons occupied in electrides, it is expected that they can be used as electron emitters, superconductors and catalysts for different reactions including depletion of CO 2 and activation of N 2 [8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

“…12CaOÁ7Al 2 O 3 (C12A7) [1,12,13] is a sub-nanoporous inorganic complex oxide mainly found in aluminous cement. It has a positively charged framework {(Ca 24 Al 28 O 64 ) 4 [20] and it was found that C 12 A 7 :NH 2acts as a reactive nitrogen source for nitrogen transfer reactions. Furthermore, a variety of transition metals including Au [23] have been incorporated into C12A7:eto optimise its catalytic activity and use as a storage material.…”

Section: Introductionmentioning

confidence: 99%

Tuning the electronic properties of C12A7 via Sn doping and encapsulation

Kuganathan

Chroneos

2020

J Mater Sci: Mater Electron

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Cation doping in electride materials has been recently considered as a viable engineering strategy to enhance the electron concentration. Here we apply density functional theory-based energy minimisation techniques to investigate the thermodynamical stability and the electronic structures of Sn-doped and Sn-encapsulated in stoichiometric and electride forms of C12A7. The present calculations reveal that encapsulation is exoergic and doping is endoergic. The electride form is more energetically favourable than the stoichiometric form for both encapsulation and doping. Encapsulation in the electride results a significant electron transfer (1.52 |e|) from the cages consisting of extra-framework electrons to the Sn atom. The Sn forms almost + 4 state in the doped configuration in the stoichiometric form as reported for the electride form in the experiment. Similar charge state for the Sn is expected for the electride form though the extra-framework electrons localised on the Sn. Resultant complexes of both forms are magnetic. Whilst significant Fermi energy shift is noted for the doping in C12A7:O2− (by 1.60 eV) towards the conduction band, there is a very small shift (0.04 eV) is observed in C12A7:e−. Future experimental study on the encapsulation of Sn in both forms of C12A7 and doping of Sn in the stoichiometric form can use this information to interpret their experimental data.

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Inorganic Electrides

Cited by 18 publications

References 18 publications

Infrared Spectroscopy of the Charge Ordering Transition ofNa0.5CoO2

Infrared Spectroscopy of the Charge Ordering Transition ofNa0.5CoO2

Electride: from computational characterization to theoretical design

Tuning the electronic properties of C12A7 via Sn doping and encapsulation

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