Study of Modification Mechanism of Ultrafine Silica Modified by PAMAM

摘要

Ultrafine silicon dioxide were modified by -NH_2-teminated poly(amido-amine) (PAMAM) dendrimers to improve their dispersibility in the coatings. The modification mechanism was studied through density functional theory (DFT) in the gas phase. Virous initial configurations of Si~+ ion bound to PAMAM were established to investigate the structures and the energetics of the complexes. Two stable conformers are found: types A (Si~+ is bound to the amine site) and C (Si~+ is bound to the amide site). Types A and C indicate the chemical bond formation of Si-N and Si-O, respectively.