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 ʻbricksʼ of In₂O₃ with geometry extracted from crystal (or nanoclusters extracted directly from crystal) and their use as photo-driven molecular motors are discussed.

KEYWORDS:

• In₂O₃
• molecular motors
• crystal structure
• dipole moment
• nature of bonding

Acknowledgments

Authors acknowledge Alberto López Vivas for the computing facilities and technical support in programs used; U. Miranda wishes to express his gratitude to Consejo Nacional de Ciencia y Tecnología, México, for the postdoctoral grant 263485 to support this work.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Consejo Nacional de Ciencia y Tecnología, Mexico [grant number 263485]. State Program of RAS [project number 0082-2018-0003].