I_h Symmetrical (4,6)-Fullerenes and Their Local Ring Aromaticity: A First Principle Study

Table 1

The geometrical, energetic, and electronic properties of the fullerenes^a.

							NICS
	5, 6				6.98	2.73	−2.7
	5, 6				7.24	2.23	−13.9
	4, 6, 10	10.5	4.5	2.2	6.67	1.89	9.3	−35.4^6+
	4, 6, 8, 10	15.1	4.5	2.2	6.69	1.57	13.8	−5.3^10+
	4, 6, 10, 12	19.0	5.5	3.2	6.69	1.21	2.7	−22.0^8+
	4, 6, 10, 12	22.6	5.5	3.2	6.70	1.66	2.0	−23.4^10+
	4, 6, 9, 10	16.4	4.5	2.2	6.75	0.51	6.8	−3.2^10+
	4, 5, 6, 10	18.5	4.5	2.2	6.86	1.94	−4.2	−17.7^8+

^aThe -ring in the carbon fullerenes (), the diameter of the fullerenes (, Å), the diameter of the maximum -rings (, Å), the diameter of the maximum pores (, Å), binding energy (, eV/atom), HOMO-LOMO energy gap (, eV), and spherical NICS values for the fullerenes (NICS, ppm) and their + charged ions ().