Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2014 Vol: 6 Issue: 5

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

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.