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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

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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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 P.; Sweetman, Adam M.; Lekkas, I. et al.
In: Journal of Physics: Condensed Matter, Vol. 27, No. 5, 054004, 21.11.2014.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Jarvis, SP, Sweetman, AM, Lekkas, I, Champness, NR, Kantorovich, L & Moriarty, P 2014, '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, vol. 27, no. 5, 054004. https://doi.org/10.1088/0953-8984/27/5/054004

APA

Jarvis, S. P., Sweetman, A. M., Lekkas, I., Champness, N. R., Kantorovich, L., & Moriarty, P. (2014). 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), Article 054004. https://doi.org/10.1088/0953-8984/27/5/054004

Vancouver

Jarvis SP, Sweetman AM, Lekkas I, Champness NR, Kantorovich L, Moriarty P. 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. 2014 Nov 21;27(5):054004. doi: 10.1088/0953-8984/27/5/054004

Author

Jarvis, Samuel P. ; Sweetman, Adam M. ; Lekkas, I. et al. / Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study. In: Journal of Physics: Condensed Matter. 2014 ; Vol. 27, No. 5.

Bibtex

@article{581e7406f32f49ee9cd45d810cd22324,
title = "Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7: a combined STM, NC-AFM and DFT study",
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.",
keywords = "Si (1 1 1), adsorption, AFM, STM, DFT, NTCDI, structure",
author = "Jarvis, {Samuel P.} and Sweetman, {Adam M.} and I. Lekkas and Champness, {N. R.} and L. Kantorovich and Philip Moriarty",
year = "2014",
month = nov,
day = "21",
doi = "10.1088/0953-8984/27/5/054004",
language = "English",
volume = "27",
journal = "Journal of Physics: Condensed Matter",
issn = "1361-648X",
publisher = "IOP Publishing Ltd",
number = "5",

}

RIS

TY - JOUR

T1 - Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7

T2 - a combined STM, NC-AFM and DFT study

AU - Jarvis, Samuel P.

AU - Sweetman, Adam M.

AU - Lekkas, I.

AU - Champness, N. R.

AU - Kantorovich, L.

AU - Moriarty, Philip

PY - 2014/11/21

Y1 - 2014/11/21

N2 - 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.

AB - 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.

KW - Si (1 1 1)

KW - adsorption

KW - AFM

KW - STM

KW - DFT

KW - NTCDI

KW - structure

U2 - 10.1088/0953-8984/27/5/054004

DO - 10.1088/0953-8984/27/5/054004

M3 - Journal article

VL - 27

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 1361-648X

IS - 5

M1 - 054004

ER -