Study of the In2O3 molecule in the free state and in the crystal

ABSTRACT

The nanomaterials based on the In₂O₃ molecule are widely used as catalysts and sensors among other applications. In the present study, we discuss the possibility of using nanoclusters of In₂O₃ as molecular photomotors. A comparative analysis of the electronic structure of the In₂O₃ molecule in the free state and in the crystal is performed. For the free In₂O₃ molecule the geometry of its lowest structures, V-shape and linear, was optimised at the CCSD(T) level, which is the most precise computational method applied up to date to study In₂O₃. Using experimental crystallographic data, we determined the geometry of In₂O₃ in the crystal. It has a zigzag, not symmetric structure and possesses a dipole moment with magnitude slightly smaller than that of the V-structure of the free molecule (the linear structure due to its symmetry has no dipole moment). According to the Natural Atomic population analysis, the chemical structure of the linear In₂O₃ can be represented as O = In?O?In = O; the V-shaped molecule has the similar double- and single-bond structure. The construction of nanoclusters from ?bricks? of In₂O₃ with geometry extracted from crystal (or nanoclusters extracted directly from crystal) and their use as photo-driven molecular motors are discussed.