ArticleJournal of molecular modeling2026
A DFT study on molecular modeling of aluminum-germanium Cu-doped/undoped cluster for NLO responses by structural tuning.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThe design of metallic clusters offers a promising nonlinear optical (NLO) responses pathway with tunable properties. Using density functional theory (DFT), a systematic investigation of the structural, electronic, and optical characteristics of aluminum-germanium (Al-Ge) clusters have been made to identify stable configurations with enhanced NLO activity.
methodsFor the designed clusters, the structural analysis reveals bond lengths in 2.38-2.65 Å and bond angles of 57-135°, with dopants to inducing notable elongation and angular distortion. The energy decomposition analysis (EDA) shows its stabilizing electrostatic contributions of -121.16 to -943.86 kcal/mol and large repulsive interactions of 343.96-6235.59 kcal/mol, balanced by polarization energies (-160.69 to -1609.79 kcal/mol) and correlation energies (-28.95-2658.16 kcal/mol). Frontier orbital analysis (FMOs) highlights its charge delocalization in undoped clusters and strong HOMO-LUMO localization in Cu-doped systems. The optical property evaluation reveals polarizability (<α
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