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

Void-defect induced magnetism of graphene molecule was recently reported in our previous paper this series study. This investigated the case hydrogenated molecule, chemical term, polycyclic aromatic hydrocarbon (PAH). Molecular infrared spectrum obtained by density functional theory compared with astronomical observation. on PAH caused serious structure change. Typical example C23H12 had two carbon pentagon rings among hexagon networks. Stable spin state non-magnetic singlet state. is contrary to pure C23, which show magnetic triplet It discussed that Hydrogen played an important role diminish creating SP3-bond SP2-networks. Such a change affected molecular vibration and finally photoemission region. The dication-C23H12 showed featured bands at 3.2, 6.3, 7.7, 8.6, 11.2, 12.7 micrometer. surprising those calculated coincided well astronomically observed many planetary nebulae. To confirm study, large size C53H18 studied. Calculation reproduced again similar bands. Also, small C12H8 good coincidence for young stars. would be first report indicate specific space.