Anibal Sierraalta

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Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au3/SAPO-11, Au4/SAPO-11, CO-Au3/SAPO-11 and CO-Au4/SAPO-11 aggregates to analyze the geometries of small clusters of Au3 and Au4 on SAPO-11 support. Au3(More)