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Vienna Ab Initio Simulation Package (VASP)15 was used to perform DFT calculations with planewave bases and periodic boundary conditions and within the generalized-gradient approximation (GGA)16 for electron exchange and correlation. Projector augmented wave (PAW) method was employed to describe the electron-core interaction.17 Scalar relativistic PAW potentials and a converged 450 eV kinetic energy cutoff were used. An Au fcc lattice parameter from a previous study18 was employed (a, 4.170 Å, The (111) surface was modeled with four layers of atoms together with a 12-Å thick vacuum layer and a (4 x 2) rectangular lateral cell (along the 〈110〉 and 〈112〉 directions, A 2 x 2 x 1 Monkhorst-Pack grid of k-mesh was used to sample the Brillouin zone. The top two substrate layers were allowed to relax with the adsorbed thiolate layer. Au38(MT)x and AU 102(MT)44
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19 Computational details for optical spectra by the time-dependent DFT method are in the Supporting Information.
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We used the Oh symmetry of Au38 to simplify our problem and note that the lowest-energy configuration of Au38 is by far a C1 structure discovered in: Wang, J, Jellinek, J, Zhao, J, Chen, Z, King, R. B, Schleyer, P. v. R. J. Phys. Chem. A 2005, 109, 9265-9269
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1 structure discovered in: Wang, J.; Jellinek, J.; Zhao, J.; Chen, Z.; King, R. B.; Schleyer, P. v. R. J. Phys. Chem. A 2005, 109, 9265-9269.
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