We report ab initio and AM1 calculations on CZ4 in octahedral symmetry, including geometry optimization and vibrational analysis. The heats of formation and first ionization potentials of CZ4 and C6e are computed.
On symmetrical clusters of carbon atoms: C60
β Scribed by Raymond L. Disch; Jerome M. Schulman
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 149 KB
- Volume
- 125
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Some symmetrical clusters of carbon andboron are discussed by introducing the new concept of conjugate polyhedra; we obtain the results that if a polyhedron of carbon (boron) is given, its conjugate polyhedron of boron (carbon) can be obtained by interchange of n and fwith 1 being kept constant, and
Icosahedral carbon clusters with pentagonal and hexagonal faces are Goldberg polyhedra. They have 2O(b\* + Bc + c\*) atoms, where b and c are non-negative integers, and obey an electron-counting rule similar to the famous Htickel(4n + 2) prescription. When b -c is divisible by 3 the cluster has a mu