Solubility of functionalized single-wall carbon nanotubes in water: a theoretical study

摘要: In this work, we perform an in silico functionalization of single-wall carbon nanotubes to model the apparent solubility, binding energies and understand dependence such properties on electronic properties. The present study is performed using two finite models (SWCNTs), first one a SWCNT with metallic character second semiconductor character. addition, use several functionalizing molecules reported literature: formic acid, triethylene glycol diamine, glucosamine, polyaminobenzene sulfonic polystyrene. We found that molecule confers better solubility both SWCNTs, semiconductor, due hydroxyl groups its structure, promoting higher polarization system. At same time, promote compared nonmetallic as it observed electrostatic potential surfaces. Therefore, nanotube functionalized glucosamine suitable show good can be related decrease toxicity increment biocompatibility