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Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study

Jarvis, Samuel Paul; Sweetman, Adam; Lekkas, Ioannis; Champness, Neil R.; Kantorovich, Lev; Moriarty, Philip

Authors

Samuel Paul Jarvis

Adam Sweetman

Ioannis Lekkas

Neil R. Champness

Lev Kantorovich



Abstract

The adsorption of naphthalene tetracarboxylic diimide (NTCDI) on Si(1 1 1)-7 × 7 is investigated through a combination of scanning tunnelling microscopy (STM), noncontact atomic force microscopy (NC-AFM) and density functional theory (DFT) calculations. We show that NTCDI adopts multiple planar adsorption geometries on the Si(1 1 1)-7 × 7 surface which can be imaged with intramolecular bond resolution using NC-AFM. DFT calculations reveal adsorption is dominated by covalent bond formation between the molecular oxygen atoms and the surface silicon adatoms. The chemisorption of the molecule is found to induce subtle distortions to the molecular structure, which are observed in NC-AFM images.

Journal Article Type Article
Publication Date Feb 11, 2015
Journal Journal of Physics: Condensed Matter
Print ISSN 0953-8984
Electronic ISSN 0953-8984
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Volume 27
Issue 5
Article Number 054004
APA6 Citation Jarvis, S. P., Sweetman, A., Lekkas, I., Champness, N. R., Kantorovich, L., & Moriarty, P. (2015). Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study. Journal of Physics: Condensed Matter, 27(5), doi:10.1088/0953-8984/27/5/054004
DOI https://doi.org/10.1088/0953-8984/27/5/054004
Keywords NTCDI, Si(1 1 1), STM, AFM, DFT, Adsorption, Structure
Publisher URL http://iopscience.iop.org/article/10.1088/0953-8984/27/5/054004/meta;jsessionid=D8BE5B85F5AAE56F41A1532B130225C7.c4.iopscience.cld.iop.org
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0





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