GAP interatomic potential for PtAu:H nanoparticle simulation



Gaussian approximation potential (GAP) [1] for the platinum-gold-hydrogen system. It can be safely used to generate PtAu nanoparticles throughout the whole composition range and to hydrogenate them (add adsorbed H on the surface). For any other system, the accuracy and stability of the potential should be specifically tested (e.g., against reference DFT calculations). It has been fitted with gap_fit [2] by generating a new database of atomic structures containing: bulk PtAu structures, including 3x3x3 supercells with substitutional alloying as determined by cluster-expansion configurations generated by the CASM code [10]; PtAu surface slabs, with random alloying and H adsorption at different coverages; iteratively generated PtAu clusters (nanoparticles), following a similar approach as in Ref. [3], and adding H coverage to those. The calculations were carried out at the PBE level of theory [4] using the VASP code [5,6]. This potential uses 2-body (distance_2b) and SOAP-type descriptors (soap_turbo) [7,8]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP [9]. The reference publication for this potential will be added in time (e.g., when a preprint is available, and then updated when a journal publication is available).
Koska saatavilla13 toukok. 2024

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