Quantum Tunneling in the Surface Diffusion of Single Hydrogen Atoms on Cu(001)

• URL: http://arxiv.org/abs/2306.05010v1
• Date: Thu, 8 Jun 2023 07:58:33 GMT
• Title: Quantum Tunneling in the Surface Diffusion of Single Hydrogen Atoms on Cu(001)
• Authors: Xiaofan Yu, Yangwu Tong and Yong Yang
• Abstract summary: The role of quantum tunneling is clearly demonstrated at low-temperature region. Results are in agreement with the experimental measurements at temperatures from 50 K to 80 K.
• Score: 2.7783627426539277
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H and D, which are respectively calculated to be ~ 158 meV and ~ 139 meV in height. Using the transfer matrix method (TMM), we are able to calculate the accurate probability of transmission across the barriers. The crucial role of quantum tunneling is clearly demonstrated at low-temperature region. By introducing a temperature-dependent attempting frequency prefactor, the rate constants and diffusion coefficients are calculated. The results are in agreement with the experimental measurements at temperatures from ~ 50 K to 80 K.

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