Abstract

Carbon nanotubes (CNTs) are very common in medical research and are being highly studied in the fields of biosensing methods for disease treatment and efficient drug delivery and health monitoring. The transportation of open-end Single wall carbon nanotube (SWCNT) through the cell membrane widely investigated because of many advantages. In our recent study, extensive quantum mechanical (QM) calculation of electronic structure of open-end of SWCNT and transportation of single wall carbon nanotube through the cell membrane have been administered in vacuum media using GAUSSIAN 98 software. Our results manifested that the interaction of open-end of SWCNT has minimum value of energy interaction and then most structural stability in vacuum. We assayed effects of vacuum on transportation of SWCNT through the cell membrane with using B1LYP and Hartree Fock (HF) methods at STO-3G, 3-21G, 6-31G levels of theory. Also, we demonstrated the total atomic charges of dense region calculated STO-3G, 3-21G and 6-31G basis sets in vacuum with HF method. The calculated values showed negative charge at this site. The O and S atoms at interaction site produced negative charge because they have high electron affinity.

Key words: Single wall carbon nanotube (SWCNT), quantum mechanical (QM), STO-3G, 3-21G and 6-31G basis.