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Title

The isolation of single MMX chains from solution: Unravelling the assembly-disassembly process

AuthorsAzani, Mohammad-Reza; Pérez Paz, Alejandro; Hermosa, Cristina; Givaja, Gonzalo; Gómez-Herrero, Julio; Mas-Ballesté, Rubén; Zamora, Félix; Rubio, Angel
KeywordsMMX chains
Density functional calculations
Molecular wires
Supramolecular assembly
Surfaces
Computational spectroscopy
Issue Date2013
PublisherWiley-VCH
CitationChemistry - A European Journal 19(46): 15518-15529 (2013)
AbstractHerein, we provide a systematic theoretical and experimental study of the structural and optical properties of MMX (M=metal, X=halide) chains. The influence of solvent, temperature, and concentration has been analyzed to find suitable parameters for initial building-block associations in solution. By using density functional calculations, we have computed the dissociation energy of different MMX oligomers (up to the tetramer) in the gas phase. On the basis of these findings, we discuss the most likely disassembly scenario and propose a new interpretation of these compounds. We also calculated the charge redistribution that occurs upon MM+XMMX binding in vacuum. Time-dependent density functional theory (TDDFT) is used to calculate the UV/visible spectra of different MMX chains up to the tetramer in the gas phase. The implications of these theoretical findings in the analysis of our experiments are discussed in the text. The overall body of data presented suggests a new way of looking at such linear structures. By taking into account these new data, we have been able to isolate single/few MMX chains on mica.
Publisher version (URL)http://dx.doi.org/10.1002/chem.201301450
URIhttp://hdl.handle.net/10261/95060
DOI10.1002/chem.201301450
Identifiersdoi: 10.1002/chem.201301450
issn: 0947-6539
e-issn: 1521-3765
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