TETT-functionalized TiO₂ nanoparticles for DOX loading: a quantum mechanical study at the atomic scale.

ABSTRACT: In this work, we present a quantum mechanical investigation, based on the self-consistent charge density functional tight-binding (SCC-DFTB) method, of the functionalization with silane-type ligands (TETT) of a spherical TiO₂ nanoparticle of realistic size (2.2 nm containing 700 atoms) to create an efficient nanosystem for simultaneous photodynamic therapy and drug transport. We determine the mechanism of the TETT ligand anchoring and its stability under thermal treatment, through molecular dynamics simulations at 300 K. Then, we build a medium and a full coverage model (22 and 40 TETTs, respectively) and analyze the interaction among TETT ligands and between the ligands and the surface. Finally, on the fully covered nanoparticle, we succeed in localizing two minimum energy stru

SUBMITTER: Datteo M 

PROVIDER: S-EPMC9417671 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature