DOI: 10.1002/wcms.1258. Electride: from computational characterization to theoretical design

Electride: from computational characterization to theoretical design

10.1002/wcms.1258

Crossref journal-article

Wiley

WIREs Computational Molecular Science (311)

Abstract

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 Ca2N 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. WIREs Comput Mol Sci 2016, 6:430–440. doi: 10.1002/wcms.1258This article is categorized under: Structure and Mechanism > Computational Materials Science

Bibliography

Zhao, S., Kan, E., & Li, Z. (2016). Electride: from computational characterization to theoretical design. WIREs Computational Molecular Science, 6(4), 430â440. Portico.

Authors 3

Songtao Zhao (first)
Erjun Kan (additional)
Zhenyu Li (additional)

References 60 Referenced 44

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{'key': 'e_1_2_8_52_1', 'first-page': '031023', 'article-title': 'Exploration for two‐dimensional electrides via database screening and ab initio calculation', 'volume': '4', 'author': 'Inoshita T', 'year': '2014', 'journal-title': 'Phys Rev X'} / Phys Rev X / Exploration for two‐dimensional electrides via database screening and ab initio calculation by Inoshita T (2014)
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Dates

Type	When
Created	9 years, 4 months ago (March 29, 2016, 9:41 p.m.)
Deposited	1 year, 10 months ago (Sept. 25, 2023, 10:34 p.m.)
Indexed	2 days, 12 hours ago (Aug. 19, 2025, 6:01 a.m.)
Issued	9 years, 4 months ago (March 29, 2016)
Published	9 years, 4 months ago (March 29, 2016)
Published Online	9 years, 4 months ago (March 29, 2016)
Published Print	9 years, 1 month ago (July 1, 2016)

Funders 4

Ministry of Science and Technology 10.13039/501100003711
Region: Asia
gov (National government)
Labels1
1. MOST
Awards1
1. 2014CB932700
National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards2
1. 21573201
2. 21421063
Chinese Academy of Sciences 10.13039/501100002367
Region: Asia
gov (Universities (academic only))
Labels3
1. 中国科学院
2. Academia Sinica
3. CAS
Awards1
1. XDB01020300
Natural Science Foundation of Jiangsu Province 10.13039/501100004608
Region: Asia
gov (Local government)
Labels3
1. Jiangsu Provincial Natural Science Foundation
2. Jiangsu Province Natural Science Foundation
3. Jiangsu Natural Science Foundation
Awards1
1. BK20130031

BibTeX

@article{Zhao_2016, title={Electride: from computational characterization to theoretical design}, volume={6}, ISSN={1759-0884}, url={http://dx.doi.org/10.1002/wcms.1258}, DOI={10.1002/wcms.1258}, number={4}, journal={WIREs Computational Molecular Science}, publisher={Wiley}, author={Zhao, Songtao and Kan, Erjun and Li, Zhenyu}, year={2016}, month=mar, pages={430–440} }

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    }
  },
  "alternative-id": [
    "10.1002/wcms.1258"
  ],
  "URL": "http://dx.doi.org/10.1002/wcms.1258",
  "relation": {},
  "ISSN": [
    "1759-0876",
    "1759-0884"
  ],
  "subject": [],
  "container-title-short": "WIREs Comput Mol Sci",
  "published": {
    "date-parts": [
      [
        2016,
        3,
        29
      ]
    ]
  }
}