Table 6 Calculated frontier orbitals and dipole moments of adsorbent, adsorbate and their complex.

From: A novel approach to prepare a composite of hydroxyapatite with cellulose nanocomposites by novel methods including theoretical studies

System

Image

Charge

HOMO, eV

LUMO, eV

η, eV

D, Debye

Adsorbent

Figure 12a

0

 − 5.34

 − 0.55

4.79

3.45

Adsorbate

Figure 12b

 + 1

 − 5.61

 − 2.78

2.83

2.83

Complex

Figure 12c

 + 1

 − 5.36

 − 2.79

2.57

28.33

  1. Geometries and frontier orbitals of all systems are presented on Fig. 12a–c.
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