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Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study 1 1 Introduction 1 2 Computational study 3 3 Results and discussion 5 3.1 Geometric optimization and thermodynamic stability 5 3.2 Frontier molecular orbital (FMO) analysis and electronic parameters 6 3.3 Density of states (DOS) analysis 7 3.4 Absorption profile 9 3.5 Molecular electrostatic potential (MEP) surface analysis 10 3.6 Transition density matrix (TDM) analysis 10 3.7 Electron density distribution matrix (EDDM) analysis 10 3.8 Dipole moment (μ) 10 3.9 Infrared (IR) spectral analysis 10 3.10 Non-covalent interaction (NCI) analysis 12 3.11 NLO properties 12 4 Conclusion 12 Declaration of competing interest 15 Acknowledgment 15 References 15
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