Journal Article

FZJ-2020-04895

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Local dimerization and dedimerization of C60 molecules under a tip of scanning tunneling microscope: A first-principles study

Tsukamoto, S. (Corresponding author)FZJ* ; Nakaya, M. ; Caciuc, V.FZJ* ; Atodiresei, N.FZJ* ; Nakayama, T. (Corresponding author)

2020
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/26399  doi:10.1016/j.carbon.2019.12.046

Abstract: The local dimerization and dedimerization of C60 molecules in a C60 thin film using a scanning tunneling microscopy (STM) [M. Nakaya et al. Adv. Mater. 22, 1622 (2010)] are promising techniques for realizing ultradense data storages. However, the detailed mechanism of the reversible topochemical reactions has not been clarified yet. Based on the density functional theory we explain the mechanism in terms of charging and electric-field effects on the molecules. The total-energy calculations reveal that when the C60 molecules in the surface layer are negatively charged, the dimerization is promoted and inter-layer dimers composed of two C60 molecules in different layers are formed dominantly over in-plane dimers. When the thin-film surface is positively charged or the inter-layer dimers are exposed to a strong electric field, a C60 monomer pair becomes more stable than a C60 dimer, and the dedimerization is promoted. These results predict competition between the dimerization and dedimerization of a negatively charged C60 binary system in a strong electric field, which is indeed confirmed by our STM experiments. In addition, the dedimerization induced in the electric field is discussed from the viewpoints of the intermolecular donor-acceptor interaction and the charge-dipole relaxation of a C60 binary system.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
3. Hybrid 2D-based interfaces from first principles (jias1e_20190501) (jias1e_20190501)

Appears in the scientific report 2020

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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