Superatomic Nature of Metal Encapsulated Dodecahedrane: The Case of
M@C20H20 (M = Li, Na, Mg+)
Abstract
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.