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Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface

Research output: Contribution to journalArticlepeer-review

David Abbasi-Pérez, Hongqian Sang, Filipe L.Q. Junqueira, Adam Sweetman, J. Manuel Recio, Philip Moriarty, Lev Kantorovich

Original languageEnglish
Pages (from-to)11383-11390
Number of pages8
JournalJournal of physical chemistry letters
Issue number46
Accepted/In press2021
Published25 Nov 2021

Bibliographical note

Funding Information: Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202, EP/R029431), this work used both the ARCHER UK National Supercomputing Service ( ) and the UK Materials and Molecular Modelling Hub for computational resources, MMM Hub, which is partially funded by EPSRC (EP/P020194). This research was supported by the UK EPSRC Grant EP/N023587/1. H.S. acknowledges the support from the National Natural Science Foundation of China (Grant 21603086) and the China Scholarship Council (Grant 201608420186). J.M.R. thanks the Spanish MINECO and FICYT for financial support (Projects PGR2018-094814-B-C22 and FC-GRUPIN-IDI/2018/000177) and Universidad de Oviedo for a mobility grant to visit King’s College London. Publisher Copyright: © 2021 The Authors. Published by American Chemical Society.

King's Authors


Motivated by the quest for experimental procedures capable of controlled manipulation of single atoms on surfaces, we set up a computational strategy that explores the cyclical vertical manipulation of a broad set of single atoms on the GaAs(110) surface. First-principles simulations of atomic force microscope tip-sample interactions were performed considering families of GaAs and Au-terminated tip apexes with varying crystalline termination. We identified a subset of tips capable of both picking up and depositing an adatom (Ga, As, Al, and Au) any number of times via a modify-restore cycle that "resets"the apex of the scanning probe to its original structure at the end of each cycle. Manipulation becomes successful within a certain window of lateral and vertical tip distances that are observed to be different for extracting and depositing each atom. A practical experimental protocol of special utility for potential cyclical manipulation of single atoms on a nonmetallic surface is proposed.

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