Geometrical structures and electronic properties of AlN fullerenes: A comparative theoretical study of AlN fullerenes with BN and C fullerenes
β Scribed by ZhangOn leave from School of Chemis, Dongju; Zhang, R. Q.
- Book ID
- 120436119
- Publisher
- Royal Society of Chemistry
- Year
- 2005
- Tongue
- English
- Weight
- 338 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0959-9428
- DOI
- 10.1039/b503724g
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## Abstract The possible isomers of a newly synthesized C~141~ molecule are calculated using MNDO, AM1, PM3, B3LYP/3β21G, and B3LYP/6β31G(d) methods. The geometry optimizations showed that the isomer 8β8 has the lowest total energy in all 64 possible structures of C~141~. Unlike those of C~130~, C~
Possible isomers of Buckminsterfullerene derivatives C O and C O 60 2 60 3 are studied with the semiempirical quantum mechanical INDO method. The C O 60 2 isomer of C symmetry, where the epoxy oxygen atoms are on the 6α6 bond of a s hexagon, is found most stable. The C O isomer of C symmetry with a