Surface electron density models for accurate ab initio molecular dynamics with electronic friction

Article

关键词: ELEY-RIDEAL;    ENERGY-LOSS;    SLOW IONS;    GENERAL FORMULATION;    CHEMICAL-DYNAMICS;    STOPPING POWER;    HOT-ATOM;    SCATTERING;    DESORPTION;    ADSORPTION;   

DOI  :  10.1103/PhysRevB.93.245435

来源: SCIE

【 摘 要 】

Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to study the interaction of atomic particles with metal surfaces. This method, in which the effect of low-energy electron-hole (e-h) pair excitations is treated within the local density friction approximation (LDFA) [Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008)], can provide an accurate description of both e-h pair and phonon excitations. In practice, its applicability becomes a complicated task in those situations of substantial surface atoms displacements because the LDFA requires the knowledge at each integration step of the bare surface electron density. In this work, we propose three different methods of calculating on-the-fly the electron density of the distorted surface and we discuss their suitability under typical surface distortions. The investigated methods are used in AIMDEF simulations for three illustrative adsorption cases, namely, dissociated H-2 on Pd(100), N on Ag(111), and N-2 on Fe(110). Our AIMDEF calculations performed with the three approaches highlight the importance of going beyond the frozen surface density to accurately describe the energy released into e-h pair excitations in case of large surface atom displacements.

【 授权许可】

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