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《中国化学会第十二届全国量子化学会议论文摘要集》2014年
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Efficient Method for Fast Simulation of Scanning Tunneling Microscopy with Tip Effect

Ruiqi Zhang  Zhenpeng Hu  Bin Li  Jinlong Yang  
【摘要】:Based on Bardeen’s perturbation theory on electron tunneling and inspired by Paz et al.’s work[PRL,94,056103(2005)],a new expression for the tunneling current between the scanning tunneling microscopy(STM)tip and sample has been obtained,and it provides us with an efficient method to simulate STM images.The method can be implemented in any code of first-principles computing software,which offers the wavefunctions of the tip and sample,calculated independently at the same footing,as input.By calculating the integral with fast Fourier transform(FFT),simulating the STM image of a given sample surface by a database of different tips on a PC turns out to be not a time-consuming work.Compared with Paz et al.’s method,our method abandons the application of the vacuum Green function,and possesses better computing efficiency,fewer parameters,and more reasonable simulated results especially at lower computing cost.Simple tip-sample systems,such as H-H,Pd2-Ag2,are taken as benchmarks to test our method.The topographic images of CO molecule adsorbed on Cu(111)surface obtained by using a tungsten tip and a CO-terminated tip are also simulated,and the simulated results are in good agreement with the experimental ones.

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