Effects of charge, dopant, and H saturation on the hydrogen evolution activity of Au25-based thiolate-protected nanoclusters

This dataset consists of the xyz coordinate files for the lowest energy configurations of [HnMAu24]q systems generated in the NanoAu4HER project

level1/level2/

Replace a given level by the appropriate definition given below

level 1: defines the dopant Au25, AgAu24, CdAu24, CuAu24, HgAu24, PdAu24, PtAu24, ZnAu24

level 2: defines the charge state
q-1, q0, q1, for Au25, AgAu24, CdAu24, CuAu24, HgAu24 and ZnAu24 and
q-2, q-1, q0 for PdAu24 and PtAu24.

Here one will find the xyz files
A. for undoped Au25, one file with no adsorbed H, H00_Au25_q_final.xyz (1)
B. for doped clusters with no adsorbed H, three files for different dopant positions, H00_MAu24_q_pos_final.xyz (pos = Cen, Ico, Sta) (3)
C. 10 files for 1-10 adsorbed H, H**_MAu24_q_final.xyz (** = 01 - 10) (10)
D. systems where H2 formation was the lowest energy configuration, H2formed_H**_MAu24_q_final.xyz (** is the total number of H in the system, 2 of which combined to form H2).