Superatomic nature of metal encapsulated dodecahedrane: The case of M@C20H20 (M = Li, Na, Mg+)

Ariyarathna, Isuru R.

doi:10.1002/qua.26774

Title: Superatomic nature of metal encapsulated dodecahedrane: The case of M@C₂₀H₂₀ (M = Li, Na, Mg⁺)

Journal Article · 17 July 2021 · International Journal of Quantum Chemistry

DOI: https://doi.org/10.1002/qua.26774 · OSTI ID:1981433

^[1]

Auburn Univ., AL (United States)

The idea of designing unprecedented materials made of superatomic building blocks, motivated the present study on endohedral M@C₂₀H₂₀ (M = Li, Na, Mg⁺) species. Here, ground and excited electronic structures of M@C₂₀H₂₀ (M = Li, Na, Mg⁺) were analyzed by means of high-level quantum calculations. In their ground states, one electron occupies a defuse superatomic s-orbital that lies around the C₂₀H₂₀ cage. These entities populate higher angular momentum p-, d-, f-, g-superatomic orbitals in their low-lying electronic states. The proposed superatomic Aufbau shell model for Li@C₂₀H₂₀ and Na@C₂₀H₂₀ is 1s, 1p, 1d, 2s, 1f, 2p, 2d, 1g, 2f slightly different from that of Mg@C₂₀H₂₀⁺ which is 1s, 1p, 1d, 2s, 1f, 2p, 2d, 1g, 3s, 2f, 2g, 3p. These introduced superatomic orbital series resemble the Aufbau principle of solvated electron precursors.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1981433

Journal Information:: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 20 Vol. 121; ISSN 0020-7608

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Superatomic nature of metal encapsulated dodecahedrane: The case of M@C20H20 (M = Li, Na, Mg+)

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Title: Superatomic nature of metal encapsulated dodecahedrane: The case of M@C₂₀H₂₀ (M = Li, Na, Mg⁺)