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