Table 1

Energies and percentual contributes of pz orbitals to the composition of HOMO, LUMO and their nearest MOs
B6 B24
E (eV) %pz E (eV) %pz
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

Forte et al.

Forte et al. Nanoscale Research Letters 2009 5:158-163   doi:10.1007/s11671-009-9458-8

Open Data