Abstract
Effect of tubule diameter and tubule length on atomic and electronic charge distribution on SWCNTs single walled carbon nanotubes SWCNTs zigzag (5, 0), (10, 0) and (15, 0) is investigated. Atomic and electronic structures of designed series are studied using AM1 semi-empirical method (Hyper Chem 8.04). Effect of different chain lengths on adsorption of n-alkyl derivatives such as n-alkane, alcohols, aldehydes, fatty acids, alkyl sulphonic acids and alkyl amine compounds on SWCNTs (5, 0) having 1.554 nm tubule length is studied. Adsorption of one molecule on SWCNT (5, 0) having tubule length 1.554 nm was performed using molecular mechanics MM+ and molecular dynamics. The obtained data reveals that the energy of adsorption increases as the length of alkyl chain increases. It is dependent on electronegativity of the terminal group.