Atomistic potential for adsorbate/surface systems: CO on Pt

Abstract

An atomistic interaction potential for adsorbate/surface systems is presented, based on the modified embedded-atom method ͑MEAM͒ and applied to CO on Pt. All parameters are determined using both densityfunctional theory ͑DFT͒ calculations, as well as the necessary experimental data. Whereas current DFT implementations suffer from problems in predicting the correct adsorption site of CO on Pt͕111͖, the current MEAM potential quantitatively describes the adsorption energies on the Pt ͕100͖ and ͕111͖ surfaces. With this potential, one is able to model, amongst others, diffusional properties and the CO induced lifting of the Pt͕100͖-hex surface reconstruction.

Relationship between the modified embedded-atom method and Stillinger-Weber potentials in calculating the structure of silicon

“…Perhaps it is best to take the idea of embedding not too literally. This conclusion agrees with van Beurden and Kramer, 22 who argue that i should be interpreted as the effective coordination number of atom i, rather than as the local electron density, and F as a bond order correction function. Mishin et al 23 practically abandon all physical interpretation and consider the functions as mere fitting functions.…”

Mechanism and Dynamics of the CO-Induced Lifting of the Pt(100) Surface Reconstruction

“…Recently, we have shown that molecular simulations using the modified embedded-atom method (MEAM) [18], are able to describe a wide range of surface properties of transition metals [19,20]. It is this method that, in terms of number of particles and time scale, allows in principle investigation of systems at the required scale, such as the adsorbate-induced lifting of a surface reconstruction.…”

“…It is this method that, in terms of number of particles and time scale, allows in principle investigation of systems at the required scale, such as the adsorbate-induced lifting of a surface reconstruction. We have developed a potential parametrization for the CO=Pt system, based on DFT calculations as well as experimental data, that correctly takes into account the CO-CO lateral interaction and adsorption energies of CO at different surface sites on the (100) and (111) surfaces [20]. The adsorption energy of CO on the (100)-hex surface phase was, however, not included in the parameter fit data.…”

Construction, assessment, and application of a bond-order potential for iridium

“…69 This is an improvement over the pair potential and EAM schemes since it includes the effects of angular bonding in the embedding functions, albeit in an entirely empirical manner. While the MEAM formalism is significantly more computationally efficient than the BOP, this is at the expense of a significantly less rigorous relation to the fully quantum-mechanical description of interatomic bonding provided by TB methods.…”