title: [5,6]-Heterofullerene-like C58Ge: odd atoms assembling a cage.
abstract: Density functional calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-like C(58)Ge. The heterofullerene molecule has an odd number of atoms on the skeleton of the cage and is a novel molecule. The vibrational frequencies of the molecule have been calculated at the B3LYP/3-21G level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Its heat of formation was estimated in this study. Since the symmetry of the molecule of [5,6]-heterofullerene-like C(58)Ge is C(2), it is a chiral molecule.
authors.affiliation: College of Chemistry, Chemical Engineering and Materials Science, Engineering Research Center of Pesticide and Medicine, Ministry of Education, Shandong Normal University, Jinan, 250014, People's Republic of China. sdliufl@sina.com
authors.forename: Feng-Ling
authors.initials: FL
authors.lastname: Liu
mesh_terms: D000465:Algorithms; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D005857:Germanium / Q000737:chemistry*; D008958:Models, Molecular; D013237:Stereoisomerism; D014732:Vibration
chemical_list: D037741:Fullerenes; D005857:Germanium