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. 2022 Aug 11;7(33):29391–29405. doi: 10.1021/acsomega.2c03651

Table 2. Fukui Functions for the Atoms of Graphite Sheet Using Mulliken Population Analysis.

	Mulliken atomic charges			Fukui functions
atoms	q(N + 1)	q(N)	q(N – 1)	f_j⁺	f_j^-	f_j⁰	Δf(r)
C1	0.008	–0.043	–0.066	0.051	0.023	0.037	0.028
C2	0.005	0.169	0.305	–0.164	–0.136	–0.15	–0.028
C3	0.349	0.416	0.454	–0.067	–0.038	–0.0525	–0.029
C4	–0.486	–0.462	–0.394	–0.024	–0.068	–0.046	0.044
C5	–0.231	–0.108	–0.04	–0.123	–0.068	–0.0955	–0.055
C6	–0.486	–0.462	–0.394	–0.024	–0.068	–0.046	0.044
C7	0.349	0.416	0.454	–0.067	–0.038	–0.0525	–0.029
C8	–0.486	–0.462	–0.394	–0.024	–0.068	–0.046	0.044
C9	–0.231	–0.108	–0.04	–0.123	–0.068	–0.0955	–0.055
C10	–0.486	–0.462	–0.394	–0.024	–0.068	–0.046	0.044
C11	0.223	0.183	0.221	0.04	–0.038	0.001	0.078
C12	–0.231	–0.108	–0.04	–0.123	–0.068	–0.0955	–0.055
C13	–0.231	–0.108	–0.04	–0.123	–0.068	–0.0955	–0.055
C14	0.005	0.169	0.305	–0.164	–0.136	–0.15	–0.028
C15	0.223	0.183	0.221	0.04	–0.038	0.001	0.078
C16	0.349	0.416	0.454	–0.067	–0.038	–0.0525	–0.029