Skip to main content
. 2022 Sep 19;7(39):34929–34943. doi: 10.1021/acsomega.2c03512

Table 2. Electronic Properties of the Investigated Nanocages.

structure HOMO (eV) LUMO (eV) Eg (eV) EFL (eV) QNBO (e)
Ca12O12 –5.1114 –0.9938 4.1176 –3.0526  
CO2@Ca12O12 –5.3900 –1.2109 4.1791 –3.3005 –0.722
SO2@Ca12O12 –5.4012 –1.2204 4.1808 –3.3108 –0.532
NO2@Ca12O12 –5.6023 –3.5753 2.0270 –4.5888 –0.125