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. 2024 Apr 27;18(1):85. doi: 10.1186/s13065-024-01197-0

Table 4.

Energies (eV) of frontier orbitals, HOMO–LUMO band gap (Eg) and change of Eg (upon functionalization and IMA adsorption of CNT)

Species HOMO LUMO Eg ΔEg%
D(drug) − 0.2729 0.0072 0.2801
CNT − 0.1839 − 0.0962 0.0877
CNT-OH − 0.1866 − 0.1121 0.0745 − 15.05
CNT-COOH − 0.1869 − 0.1101 0.0768 − 12.44
CNT-D − 0.1893 − 0.0966 0.0927 + 5.74
CNT-OH-D(CO) − 0.1883 − 0.1098 0.0785 + 5.38
CNT-COOH-D(CO) − 0.1864 − 0.1064 0.0800 + 4.21
CNT-OH-D(PY) − 0.1848 − 0.1071 0.0777 + 4.36
CNT-COOH-D(PY) − 0.1830 − 0.1015 0.0816 + 6.28