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Density functional theory study of silicon nanowires functionalized by grafting organic molecules

Sara Marchio1*, Francesco Buonocore1*, Simone Giusepponi1*, Massimo Celino1*

1 Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), TERIN-ICT, Casaccia Research Centre, I-00123 Rome, Italy.

* Corresponding authors emails: sara.marchio@enea.it, francesco.buonocore@enea.it, simone.giusepponi@enea.it, massimo.celino@enea.it
DOI10.24435/materialscloud:15-fs [version v1]

Publication date: May 29, 2024

How to cite this record

Sara Marchio, Francesco Buonocore, Simone Giusepponi, Massimo Celino, Density functional theory study of silicon nanowires functionalized by grafting organic molecules, Materials Cloud Archive 2024.81 (2024), https://doi.org/10.24435/materialscloud:15-fs


Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new functionalities, and enhanced material performance in applications like electronic devices and biosensors. Given the wide range of available functional molecules, systematic large-scale screening is crucial. Therefore, we developed an automated computational workflow using Python scripts in conjunction with the AiiDa framework to explore structural configurations of functional molecules adsorbed onto silicon surfaces. This workflow generates multiple adhesion configurations corresponding to different binding orientations using surface and functional molecule structures as inputs.   This dataset contains data related to the structural optimization of molecules with single, double, and triple carbon-carbon bonds attached to the nanowire surface in various adhesion configurations. We describe the chemisorption on SiNWs using the slab models for the Si facets since our reference are samples with diameters of SiNWs around 50 nm, while the quantum confinement effects are important for diameters below 10 nm. For each configuration, structural characterization was conducted by calculating quantities including the bond distance between the two carbons closest to the surface and their respective bond angle relative to the z-axis, the carbon-silicon bond distance and its respective bond angle relative to the z-axis, along with the molecule's rotation angle in the xy plane. The values obtained are summarized in the main folder. The version v1 of dataset contains data related to the Si(111) surface and alkanes, alkenes, and alkynes with lengths from C2 to C10. The dataset will be extended to characterize the Si110 surface of the nanowire and explore longer molecules ranging from C12 to C18. For each system the most stable configuration will be identified, and the analysis of the electronic properties will be conducted.

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File name Size Description
632.2 MiB This dataset contains data related to the geometric optimization calculations for systems composed of hydrogen-passivated nanowire surfaces functionalized with various types of chemisorbed organic molecules. We share input and output files from Quantum Espresso relax calculations obtained for several orientations of the chemisorbed organic molecules.
888 Bytes README file


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

F.Buonocore, S.Marchio, S.Giusepponi, M.Celino. Computational Insights into the Energetics of Aliphatic Chains on Hydrogenated Silicon <111> Surface (In preparation).


DFT Surface Adsorption NanoWires Aliphatic molecules Silicon

Version history:

2024.81 (version v1) [This version] May 29, 2024 DOI10.24435/materialscloud:15-fs