Pairwise Model Potential and DFT Study of Li⁺Ne_n Clusters (n = 1–20): The Structural, Electronic, and Thermodynamic Properties

Abstract

The structural properties, relative stabilities, electronic, and thermodynamic properties, of Li + Ne n (n = 1−20) clusters have been studied based on a pairwise model and density functional theory (DFT) methods. In the pairwise method, the potential energy surface considered interactions between Li + Ne, Ne − Ne, and many-body term. For the DFT calculations, the B3LYP functional combined with the 6−311 + + G (2d,2p) basis sets has been employed. In both methods, the Li + Ne 6 cluster demonstrated high stability with an octahedral structure, where the Li + cation was surrounded by Ne atoms. Thus, the octahedral Li + Ne 6 structure was considered to be the core for larger cluster sizes. Relative stabilities were assessed based on binding energies, second-order differences of energies, transition dipole moment, and HOMO−LUMO energy gaps. Furthermore, thermodynamic properties were calculated, revealing that the formation process of Li + Ne n clusters is endothermic and nonspontaneous.