Ab initio study of structural and optical response properties of excess-electron lithium-hydride and sodium-fluoride clusters

Density functional studies of LiN and LiN+ (N = 2–30) clusters: Structure, binding and charge distribution

“…Wu and Jones [22] have presented joint experimental/DFT study of neutral and hydrogenated clusters. There have also been a number of other studies such as those using Hartree-Fock theory [6,23] with or without electron correlation contributions, Moller Plesset (MP) level of theory, and Configuration interaction (CI) methods [24,25]. Except for a few [15, 18, 23(a)], the previous theoretical studies are limited to cluster size N 20.…”

Binding energies of small lithium clusters: A comparison of different theoretical calculations

“…Theoretically, there is a large amount of computational results. Most of them are from ab initio calculations such as multireference configuration interaction (MRCI) [7], density functional theory (DFT) [8][9][10][11], and coupled-cluster (CCSD(T)) approaches [12,13] to determine binding energies and geometries of these clusters. It has been shown that electron correlation energy is essential to determine the cluster geometry configuration and stability.…”

Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function

“…All of them have been experimentally detected, and some properties have been measured or theoretically calculated. 3 To understand the bonding characteristics, the ELF has been used. The ELF originally proposed by Becke and Edgecombe 6 has been defined as where D is the difference between the positive definite local kinetic energy of a system of noninteracting fermions, t s (F), having the same density as the real system, and the von Weizsaecker kinetic energy density, t w (F), D 0 is the local kinetic energy of an homogeneous electron gas…”