Table 1 Energies and percentual contributes of p z orbitals to the composition of HOMO, LUMO and their nearest MOs
From: Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties
B6 | B24 | |||
|---|---|---|---|---|
E (eV) | %p z | E (eV) | %p z | |
HOMO − 3 | −4.73 | 0.36 | −3.67 | 100.00 |
HOMO − 2 | −4.52 | 99.87 | −3.67 | 99.94 |
HOMO − 1 | −4.52 | 99.80 | −3.43 | 99.99 |
HOMO | −3.56 | 99.97 | −3.28 | 99.99 |
LUMO | −2.23 | 99.81 | −2.12 | 100.00 |
LUMO + 1 | −1.50 | 91.19 | −2.06 | 100.00 |
LUMO + 2 | −1.36 | 95.71 | −1.89 | 99.93 |
LUMO + 3 | −1.36 | 99.94 | −1.89 | 99.94 |