Structural, electronic, and magnetic properties of heterofullerene C58Si with odd number of atoms and a near planar tetracoordinate Si atom

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 8, 2008, Pages 1327-1332

  Liu, Feng Ling ^a   Jalbout, Abraham F ^b  

^a Engineering Research Center of Pesticide and Medicine Intermediate Clean Production   (China)

^b UNIVERSITY OF ARIZONA   (United States)

Author keywords

B3LYP 6 31G*; Heat of formation; Heterofullerene C58Si; NMR; Vibrational frequency

Indexed keywords

DENSITY FUNCTIONAL THEORY; MAGNETIC FIELDS; NUCLEAR MAGNETIC RESONANCE; POTENTIAL ENERGY; VIBRATIONAL SPECTRA;

HEAT OF FORMATION; HETEROFULLERENES; POTENTIAL ENERGY HYPERSURFACE;

FULLERENES;

CARBON; FULLERENE; SILICON;

ARTICLE; ATOMIC PARTICLE; CHEMICAL BOND; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; MAGNETISM; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; SPECTROSCOPY; THERMOGENESIS;

COMPUTATIONAL BIOLOGY; ELECTRONICS; FULLERENES; MAGNETIC RESONANCE SPECTROSCOPY; MAGNETICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SILICON; VIBRATION;

EID: 43049164458     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.01.003     Document Type: Article

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