Published February 2010
| Version v1
Journal article
Structure and Energetics of (C60)22+ Conformers: Quantum Chemical Studies
- 1. Wonkwang University, Iksan (Korea, Republic of)
- 2. Samsung Electro-Mechanics Co., Suwon (Korea, Republic of)
- 3. Chonbuk National University, Jeonju (Korea, Republic of)
Description
The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)22+ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer
Additional details
Publishing Information
- Journal Title
- Bulletin of the Korean Chemical Society
- Journal Volume
- 31
- Journal Issue
- 2
- Series
- 22 refs, 3 figs, 2 tabs
- Journal Page Range
- p. 457-460
- ISSN
- 0253-2964
INIS
- Country of Publication
- Korea, Republic of
- Country of Input or Organization
- Korea, Republic of
- INIS RN
- 45050430
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- CARBON OXIDES; CRYSTALS; DENSITY; ENERGY; GEOMETRY
- Descriptors DEC
- CARBON COMPOUNDS; CHALCOGENIDES; MATHEMATICS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES