Dimensional classification and shape reliability in InxSey clusters and 2D materials: a quasi-molecule perspective from subminimal-basis DFT

Key Points

• This study aims to predict the shapes of molecules using compact basis sets in electronic structure theory.
• Analyzed dimensional classification of molecules as linear, planar, and 3D structures.
• Utilized subminimal-basis density functional theory (DFT) for predictions.
• Assessed shape reliability in InxSey clusters and two-dimensional materials.
• Identified distinct molecular shapes based on dimensional classification.
• Demonstrated that compact basis sets can provide reliable shape predictions.
• Found significant implications for the design of molecular materials.