Table 2.

Mulliken and NBO charges analysis (electron units) and dipole moments (Debye) for various Ag₃₀@rGO/GO anionic species.

Species	QMulliken	QNBO	Dipole Moment
Ideal graphene
[Ag30@C40H15-COO]−	−0.64	−0.59	13.28
[Ag30@C40H15-COO-O]2−	−0.86	−0.67	8.31
rGO with epoxy groups
[Ag30@C40H15O-COO]−	−0.19	−0.28	15.38
[Ag30@C40H15O2-COO]−	−0.30	−0.42	15.57
[Ag30@C40H15O3-COO]−	+0.17	+0.16	14.55
[Ag30@C40H15O4-COO]−	+0.47	+0.54	17.93
[Ag30@C40H14O-COO-O]2−	−0.75	−0.83	18.62
[Ag30@C40H14O2-COO-O]2−	−0.65	−0.73	20.71
[Ag30@C40H14O3-COO-O]2−	−0.46	−0.46	15.36
[Ag30@C40H14O4-COO-O]2−	−0.14	−0.07	19.16
rGO with hidroxy groups
[Ag30@C40H15(OH)-COO]−	−0.27	−0.26	16.15
[Ag30@C40H15(OH)2-COO]−	−0.29	−0.21	16.29
[Ag30@C40H15(OH)3-COO]−	−0.23	−0.18	15.43
[Ag30@C40H15(OH)4-COO]−	−0.05	+0.19	20.83
[Ag30@C40H14(OH)-COO-O]2−	−0.78	−0.71	19.89
[Ag30@C40H14(OH)2-COO-O]2−	−0.80	−0.70	21.05
[Ag30@C40H16(OH)3-COO-O]2−	−0.90	−0.68	17.75
[Ag30@C40H14(OH)4-COO-O]2−	−0.85	−0.55	19.42
rGO with epoxy and hydroxyl groups
[Ag30@C40H15O2(OH)2-COO]−	+0.16	+0.42	19.82
[Ag30@C40H14O2(OH)2-COO-O]2−	−0.44	−0.17	21.54