. 2019 Aug 15;9(44):25336–25344. doi: 10.1039/c9ra05419g

Theoretical diameter D and length T (Å) of translational vectors, PBE bandgap E^PBE_g, HSE06 bandgap E^HSE_g (eV), static SHG coefficients χ⁽²⁾_zxx(0) and χ⁽²⁾_zzz(0) (pm V⁻¹).

Species	D	T	E ^PBE	E ^HSE	χ ⁽²⁾ (0)	χ ⁽²⁾ (0)
(6, 0)	7.55	6.43	2.71	3.77	−14.40	50.14
(8, 0)	9.94	6.51	2.69	3.81	−16.34	45.68
(9, 0)	11.11	6.54	2.71	3.85	−16.86	43.20
(12, 0)	14.96	6.57	2.65	3.84	−17.40	41.30
(16, 0)	19.82	6.61	2.64	3.87	−17.56	39.20
(18, 0)	22.25	6.61	2.64	3.87	−17.68	38.91
(20, 0)	24.74	6.63	2.62	3.86	−17.60	38.76
(4, 2)	6.62	17.15	2.68	3.72	−6.48	26.96
(6, 3)	9.78	17.31	2.68	3.78	−8.84	24.26

Theoretical diameter D and length T (Å) of translational vectors, PBE bandgap EPBEg, HSE06 bandgap EHSEg (eV), static SHG coefficients χ(2)zxx(0) and χ(2)zzz(0) (pm V−1).