Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study
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 adso...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Published: |
IOP Publishing
2015
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/31747/ |
| _version_ | 1848794265174409216 |
|---|---|
| author | Jarvis, Samuel Paul Sweetman, Adam Lekkas, Ioannis Champness, Neil R. Kantorovich, Lev Moriarty, Philip |
| author_facet | Jarvis, Samuel Paul Sweetman, Adam Lekkas, Ioannis Champness, Neil R. Kantorovich, Lev Moriarty, Philip |
| author_sort | Jarvis, Samuel Paul |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:13:26Z |
| format | Article |
| id | nottingham-31747 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:13:26Z |
| publishDate | 2015 |
| publisher | IOP Publishing |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-317472020-05-04T17:02:46Z https://eprints.nottingham.ac.uk/31747/ 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 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. IOP Publishing 2015-02-11 Article PeerReviewed Jarvis, Samuel Paul, Sweetman, Adam, Lekkas, Ioannis, Champness, Neil R., Kantorovich, Lev and Moriarty, Philip (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). 054004/1-054004/8. ISSN 0953-8984 NTCDI Si(1 1 1) STM AFM DFT Adsorption Structure http://iopscience.iop.org/article/10.1088/0953-8984/27/5/054004/meta;jsessionid=D8BE5B85F5AAE56F41A1532B130225C7.c4.iopscience.cld.iop.org doi:10.1088/0953-8984/27/5/054004 doi:10.1088/0953-8984/27/5/054004 |
| spellingShingle | NTCDI Si(1 1 1) STM AFM DFT Adsorption Structure Jarvis, Samuel Paul Sweetman, Adam Lekkas, Ioannis Champness, Neil R. Kantorovich, Lev Moriarty, Philip Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study |
| title | Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study |
| title_full | Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study |
| title_fullStr | Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study |
| title_full_unstemmed | Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study |
| title_short | Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study |
| title_sort | simulated structure and imaging of ntcdi on si(1 1 1)-7 × 7 : a combined stm, nc-afm and dft study |
| topic | NTCDI Si(1 1 1) STM AFM DFT Adsorption Structure |
| url | https://eprints.nottingham.ac.uk/31747/ https://eprints.nottingham.ac.uk/31747/ https://eprints.nottingham.ac.uk/31747/ |