Description

In this paper, a new theoretically designed molecular species with electride characteristics is reported. The idea of this molecular electride comes from the formation of electride-like features in the MgO crystal with defect F-centers. The geometry of the investigated molecule can be described as a Mg4O4 cube with one oxygen atom removed.

Author ORCID Identifier

Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669

Maksim Kulichenko https://orcid.org/0000-0002-6194-3008

OCLC

1259529438

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log

Viewing Instructions

Files can be downloaded as a single .zip file or separately.

Publication Date

6-30-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

Kulichenko, M., Fedik, N., Bozhenko, K. V., & Boldyrev, A. I. (2019). Inorganic Molecular Electride Mg 4 O 3: Structure, Bonding, and Nonlinear Optical Properties. Chemistry – A European Journal, 25(20), 5311–5315. https://doi.org/10.1002/chem.201806372

Language

eng

Code Lists

N/A

Comments

File descriptions:

Mg4O3_GM_nbo - NBO analysis of optimised Mg4O3 global minimum.

Mg4O3_GM_AdNDP_bonds - set of AdNDP bonds for Mg4O3 global minimum.

License

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/XZTZ-7D41

Checksum

2a1471bf3e0c8373410325c2305a8180

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Additional Files

README.txt (1 kB)
MD5: caa593b3c9731a9ed31e73f46d9d592f

Mg4O3_GM_AdNDP_bonds.log (407 kB)
MD5: e4ea8f0ccb8fe180ea4048b2469ee592

Mg4O3_GM_nbo.log (653 kB)
MD5: cbdb2f09480ac8acf15e5c2280f1e4b4

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