Nitrogen-Doped Graphene Quantum Dots as Possible Substrates to Stabilize Planar Conformer of Au20 over Its Tetrahedral Conformer: A Systematic DFT Study

Utilizing the strengths of nitrogen doped graphene quantum dot (N-GQD) as a\nsubstrate, here in, we have shown that one can stabilize the catalytically more\nactive planar Au 20 (P-Au 20 ) compared to the thermodynamically more stable\ntetrahedral structure (T-Au 20 ) on an N-GQD. Clearly, this simple route avoids\nthe usage of traditional transition metal oxide substrates which have been\nsuggested and used for stabilizing the planar structure for a long time.\nConsidering the experimental success in the synthesis of N-GQDs and in the\nstabilization of Au nanoparticles on N-doped graphene, we expect our proposed\nmethod to stabilize planar structure will be realized experimentally and will\nbe useful for industrial level applications.\n