Structural, electronic, and magnetic properties of heterofullerene C(58)Si with odd number of atoms and a near planar tetracoordinate Si atom.
Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C(58)Si-C(2v). Since it has odd number of atoms and a near planar tetracoordinate Si atom on the skeleton of the cage, it has odd number of atoms assembling a cage and is a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/6-31G* level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Sixteen (13)C nuclear magnetic resonance (NMR) spectral signals of C(58)Si are characterized, and its heat of formation was estimated in this work.
Liu
Feng-Ling
FL
College of Chemistry, Chemical Engineering and Materials Science, Engineering Research Center of Pesticide and Medicine Intermediate Clean Production, Ministry of Education, Shandong Normal University, Jinan, People's Republic of China. sdliufl@sina.com
Jalbout
Abraham F
AF
D019295:Computational Biology / Q000379:methods; D004581:Electronics; D037741:Fullerenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008280:Magnetics; D008958:Models, Molecular; D015394:Molecular Structure; D012825:Silicon / Q000737:chemistry*; D014732:Vibration
D037741:Fullerenes; D012825:Silicon