Carboxyl and Amine Functionalized Carboranethiol SAMs on Au(111) : A Dispersion Corrected Density Functional Theory Study
| Autor: | Merve Yortanlı, Ersen Mete |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Physics and Astronomy (miscellaneous) Dimer FOS: Physical sciences 02 engineering and technology 01 natural sciences Condensed Matter - Strongly Correlated Electrons chemistry.chemical_compound symbols.namesake Adsorption 0103 physical sciences Monolayer Molecule General Materials Science 010306 general physics Condensed Matter - Materials Science Strongly Correlated Electrons (cond-mat.str-el) Intermolecular force Materials Science (cond-mat.mtrl-sci) 021001 nanoscience & nanotechnology Crystallography chemistry symbols Density functional theory van der Waals force 0210 nano-technology Isomerization |
| DOI: | 10.48550/arxiv.2005.04317 |
| Popis: | The morphological and electronic properties of isolated and monolayer phases of carboxyl- and amine-functionalized carboranethiols on unreconstructed Au(111) were determined using density functional theory calculations by including van der Waals interactions. The groups are effective in the assembly of pristine adlayers on gold and also offer functionality when exposed at the SAM-environment interface. Anisotropy brought by both functional groups increases tilting of carboranethiols relative to the surface normal and absolute values of the dissociative chemisorption energies. Positional isomerization and the functional groups modify the molecular dipole moments which influnce the adsorption characteristics. Even though carboxylic acid and amine groups have different chemical properties, they have similar effects on the adsoprtion characteristics of carboranethiols. Dense packing favors intermolecular interactions which gives a stronger binding relative to isolated adsorption. The carboranethiols with the functional groups can be arranged in the same lateral direction or in a dimer conformation with molecues facing each other. Carboxyl and amine groups offer functionalization of cabranethiol SAMs and in conjuction with positional isomerization shift tunability ranges of the work function of gold to higher energies. Comment: 11 pages, 7 figures |
| Databáze: | OpenAIRE |
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