Structures of Odd-Numbered Pseudo-Fullerene Clusters: Genetic Algorithm and Density Functional Studies

Using a combination of genetic algorithm(GA) and functional theory (DFT)approach, the structures of the odd-numbered all-carbon and rhodium-containing high carbon clusters observed in mass spectrometric experiments were studied. The structures of the lower energy isomers of the odd-numbered clusters C51~C59 found by GA global searching were re-optimized with DFT at the B3LYP/3-21G level. In GA calculation all the minimal energy isomers of the odd-numbered all-carbon clusters C51~C59 have energies lower than those previously reported. The lowest energy isomers of the odd-numbered clusters are cage-like pseudo-fullerenes containing a single two-fold coordinated carbon atom in addition to trivalent carbon atoms. The Rh-containing odd-numbered high carbon clusters C54Rh have substitutional networked structures formed by replacing the two-fold coordinated carbon atom in C55 by the Rh atom. The binding energies and the structural parameters are reported. To the isomers of the odd-numbered carbon clusters, the structute change with the energy is discussed.