Structure of chloroaluminum phthalocyanine (ClAlPc) on SiO2(100) surface: A combined molecular dynamics(MD) and density functional theory (DFT-D) study

Jing Jing Fu and Yi Liao

Abstract

In this study, we systematically investigated the adsorption of chloroaluminum phthalocyanine (ClAlPc) on SiO2 (100) surface using molecular dynamics (MD) combined density functional theory including a semiempirical dispersion correction (DFT-D). Chloroaluminum phthalocyanine (ClAlPc) molecule can adsorb on surfaces in two distinct adsorption configurations, depending on if the central Cl atom points toward (Cl-down) or away (Cl-up) from the surface. Our calculation results indicated that the Cl-down configuration is slightly stable than the Cl-up one because of the interaction between the surface SiO2 (100) and ClAlPc is stronger in the former than in the latter.