Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C₃O[C(CN)₂]₂M₃ (where M = Li, Na, and K) Clusters: A DFT Study.

ABSTRACT: Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from -162.4 to -160.0 kcal mol^-1) indicate excellent thermodynamic stabilities of these polynuclear clusters. The frontier molecular orbital (FMOs) analysis indicates excess electron nature of the clusters with low ionization potential, suggesting that they are alkali-like. The decreased energy gaps (E_H-L) with increased alkali metals size revael the improved electrical conductivity (σ). The total density of state (TDOS) study reveals the alkali metals' size-dependent electronic and conductive properties. The significant first and second hyperpola

SUBMITTER: Bayach I 

PROVIDER: S-EPMC9965956 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature