Thermal Stability and Electronic Properties of N-Heterocyclic Carbene-Protected Au13 Nanocluster and Phosphine-Protected Analogues.Despite significant advances in manufacturing atomically precise gold nanoclusters protected by various ligands, there is a limited understanding of the thermal stability dynamics and electronic properties of ligand effects.  We conducted ab initio molecular dynamics (AIMD) simulations on the well-characterized [Au13(NHCMe)9Cl3]2+ nanocluster and its counterpart [Au13(PMe3)9Cl3]2+ cluster to evaluate the thermal stability induced by N-heterocyclic carbene (NHC) and phosphine ligands.  Furthermore, we have designed a novel [Au13(NHCMe)(PMe3)8Cl3]2+ cluster coprotected by NHC and phosphine ligands, displaying higher thermal stability than the homoligand protected [Au13(NHCMe)9Cl3]2+ and [Au13(PMe3)9Cl3]2+. 
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