Quantum tunneling in the surface diffusion of single hydrogen atoms on Cu(001)  

作　　者：于小凡 童洋武 杨勇 Xiaofan Yu;Yangwu Tong;Yong Yang(Key Laboratory of Photovoltaic and Energy Conservation Materials,Institute of Solid State Physics,HFIPS,Chinese Academy of Sciences,Hefei 230031,China;Science Island Branch of Graduate School,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]Key Laboratory of Photovoltaic and Energy Conservation Materials,Institute of Solid State Physics,HFIPS,Chinese Academy of Sciences,Hefei 230031,China [2]Science Island Branch of Graduate School,University of Science and Technology of China,Hefei 230026,China

出　　处：《Chinese Physics B》2023年第8期361-367,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11474285 and 12074382)。

摘　　要：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 me V and~139 me V 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.

关 键 词：H/Cu(001) first-principles calculations quantum tunneling diffusion coefficients 

分 类 号：O562[理学—原子与分子物理]