Mostrar el registro sencillo del ítem

4-: Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations

dc.contributor.authorGam F.
dc.contributor.authorArratia-Pérez R.
dc.contributor.authorKahlal S.
dc.contributor.authorSaillard J.-Y.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:18:55Z
dc.date.available2020-09-02T22:18:55Z
dc.date.issued2018
dc.identifier10.1021/acs.jpcc.8b00227
dc.identifier.citation122, 8, 4723-4730
dc.identifier.issn19327447
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4659
dc.descriptionCharacterization of the tetrahedral Au20 structure in the gas phase remains a major landmark in gold cluster chemistry, where further efforts to stabilize this bare 20-electron superatom in solution to extend and understand its chemistry have failed so far. Here, we account for the structural, electronic, and bonding properties of [M16Ni24(CO)40]4- (M = Cu, Ag, Au) observed in solution for gold and silver. Our results show a direct electronic relationship with Au20, owing that such species share a common tetrahedral [M16]4- central core with a 1S21P61D102S2 jellium configuration. In the case of Au20, the [Au16]4- core is capped by four Au+ ions, whereas in [M16Ni24(CO)40]4- it is capped by four Ni6(CO)10 units. In both cases, the capping entities are a full part of the superatom entity, where it appears that the free (uncapped) [M16]4- species must be capped for further stabilization. It follows that the Ni6(CO)10 units in [M16Ni24(CO)40]4- should not be considered as external ligands as their bonding with the [M16]4- core is mainly associated with a delocalization of the 20 jellium electrons onto the Ni atoms. Thus, the [M16Ni24(CO)40]4- species can be seen as the solution version of tetrahedral M20 clusters, encouraging experimental efforts to further develop the chemistry of such complexes as M(111) finite surface section structures, with M = Ag and Au and, particularly promising, with M = Cu. Furthermore, optical properties were simulated to assist future experimental characterization. © 2018 American Chemical Society.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title4-: Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations
dc.typeArticle


Ficheros en el ítem

Thumbnail
Nombre:
item_2-s2.0-85042764535.pdf
Tamaño:
2.393Kb
Formato:
PDF
Ver/

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem