Computational Characterization of Aluminum Nitride Clusters for Materials Science and Interstellar Chemistry

Aluminum Nitride clusters are essential species for material science and are an understudied Al-containing species in the interstellar medium (ISM). In materials science, the importance of these compounds stems from their physical properties such as high thermal conductivity allowing them to be alternative semiconducting materials. State-of-the-art QFF methodologies based on explicitly-correlated coupled cluster theory are used to generate accurate spectroscopic data to assist in the potential observation of aluminum nitride clusters in the ISM and provide more accurate energetics calculations than previously conducted to assist in finding semiconducting alternatives. The Al-N stretch of the H₂AlN molecular at 454.4 cm^–1 exhibit an anharmonic transition intensity of 81 km/mol. Additionally, Al-N has a net dipole moment of 2.266 D. This large dipole moment and bright vibrational transition make this a suitable candidate for interstellar observation of a new Al-containing species.