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Superatomic Nature of Metal Encapsulated Dodecahedrane: The Case of M@C20H20 (M = Li, Na, Mg+)
  • Isuru Ariyarathna
Isuru Ariyarathna
Auburn University College of Sciences and Mathematics
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The idea of designing unprecedented materials made of superatomic building blocks, motivated the present study on endohedral M@C20H20 (M = Li, Na, Mg+) species. 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.

Peer review status:UNDER REVIEW

23 May 2021Submitted to International Journal of Quantum Chemistry
24 May 2021Submission Checks Completed
24 May 2021Assigned to Editor
27 May 2021Reviewer(s) Assigned
27 May 2021Review(s) Completed, Editorial Evaluation Pending
27 May 2021Editorial Decision: Revise Major
10 Jun 20211st Revision Received
11 Jun 2021Submission Checks Completed
11 Jun 2021Assigned to Editor
11 Jun 2021Reviewer(s) Assigned