Ab initio molecular dynamics simulation of ethanol decompositionon platinum cluster at initial stage of carbon nanotube growth

tEthanol decomposition on a platinum cluster is investigated by ab initio MD simulation. As the dehydro-genation proceeds, the Mulliken charge of the methylene carbon becomes a positive value, whereas thatof the methyl carbon keeps a negative value. Especially, the Mulliken charge of the methylene carbonin CHxCO (x = 0, 1, 2 and 3) fragment molecules takes a large positive value. These fragment moleculescorrespond to those with C C bond that dissociated in the MD simulation. It suggests the large deviationin the Mulliken charge between methylene and methyl carbons is the key factor inducing the C C bonddissociation.