Void-Defect Induced Magnetism and Structure Change of Carbon Material-Ⅲ: Hydrocarbon Molecules

Abstract

Void-defect induced magnetism of graphene molecule was recently reported in our previous paper of this series study. This paper investigate d the case of hydrogenated grap hene molecule, in chemical term , polycycl ic aromatic hydrocarbon (PAH). Molecular infrared spectrum obtained by d ensity functional theory was compared with astronomical observation. Void-defect on PAH caused serious structure change. Typical e xample of C23H 12 had two carbon pentagon rings among hexagon networks . Stable spin state was non-magnetic singlet state . This is contrary to pure carbon case of C23, which show magnetic triplet state. It was discussed that Hydrogen play ed an important role to diminish magnetism by creating an SP3-bond among SP2-networks . Such a structure change affected molecular vibration and finally to photoemission spectrum in infrared region . The dication -C23H12 showed featured bands at 3.2, 6.3, 7.7, 8.6, 11.2, and 12.7 micrometer . It was surprising that those calculated bands coincided well with astronomical ly observed bands in many planetary nebulae. To confirm our study, large size molecule of C53H 18 was studied . Calculation reproduced again similar astronomical bands. Also, small size molecule of C12H 8 showed good coincidence with the spectrum observed for young star s. This paper would be the first report to indicate the specific PAH in space.