Structure, Stability, and NMR Properties of Lower Fullerenes C38−C50 and Azafullerene C44N6

2005/05/01 by Sun, Marc C. Nicklaus, Rui‐Hua Xie · 1 citation
Chemistry · Materials Science · #Fullerene Chemistry and Applications #Graphene research and applications #Carbon Nanotubes in Composites

paper · doi:10.1021/jp0450181

openalex publication_date 2005/05/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/06/15

Abstract

A systematic survey of the complete set of isomers of fullerenes C(38), C(40), C(42), C(44), C(46), C(48), C(50) and azafullerene C(44)N(6) is reported. All isomeric structures were optimized using first-principle density functional theory at the B3LYP/6-31G level. The isomeric structures with the lowest energies are C(38):17, C(40):38, C(42):45, C(44):75, C(44):89, C(46):109, C(48):171, and C(50):270. The ground-state structure of the azafullerene C(44)N(6) in the framework of C(50):270 has D(3) symmetry. The (13)C NMR chemical shifts and nucleus-independent chemical shifts (NICS) for the stable isomers of each fullerene are presented.

Citations

• C60: Buckminsterfullerene
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
• Solid C60: a new form of carbon
• Beyond C60: the higher fullerenes
• Density-functional thermochemistry. III. The role of exact exchange

Cited by

• Fullerene [wikipedia]