Physical and Thermodynamic Properties of AlnCm Clusters: Quantum-Chemical Study

Geometrical structures and physical properties, such as rotational constants and characteristic vibrational temperatures, collision diameter, enthalpy of formation, dipole moment, static isotropic polarizability, and magnetic moment of different forms of AlnCm clusters with n = 0–5, m = 0–5, have been studied with the usage of density functional theory. Different forms of clusters with the electronic energy up to 5 eV have been identified by using the original multistep heuristic algorithm based on semiempirical calculations and density functional theory. Temperature dependencies of thermodynamic properties such as enthalpy, entropy, and specific heat capacity were calculated for both the individual isomers and the Boltzmann ensembles of each class of clusters.