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Toward two-dimensional superatomic honeycomb structures. evaluation of [Ge9(Si(SiMe3))3]- as source of GeGe9-cluster building Blocks for Extended Materials

dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorTakahashi K.
dc.date.accessioned2020-09-02T22:24:11Z
dc.date.available2020-09-02T22:24:11Z
dc.date.issued2017
dc.identifier10.1021/acs.jpcc.6b10251
dc.identifier.citation121, 3, 1934-1940
dc.identifier.issn19327447
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5533
dc.descriptionInspired by recent experimental realizations of two-dimensional (2D) metals and alloys, we theoretically investigate plausible formation of new germanium frameworks based on the aggregation of ligand-decorated GeGe9 clusters. Here, we explore the formation of single-, double-, and triply connected arrays of species with Zintl-ion core of GeGe9 leading to the formation of dimers ([Ge9R2]2 2-), hexamers ([Ge9R]6 6-), and two-dimensional arrays ([M3{GeGe9}3]∞; M = Li, Cs). This can be potentially addressed by the controlled removal of ligands from the [Ge9{Si- (SiMe3)3}3]- monoanion acting as the source of GeGe9 building blocks. Our results reveal that the bonding between different GeGe9 cores is favorable and covalent in nature as a localized 2c-2e Ge-Ge exobond. The extended two-dimensional {GeGe9}∞ array designed as [M3{GeGe9}3]∞ with M = Li, Cs in periodic boundary conditions is energetically stable. The resulting layered Ge-structure has similar stability as that of germanene. It exhibits large pores with radius of 5.23 A between the three-connected GeGe9 clusters. Hence, it can be considered as a the first superatomic honeycomb structure proposed to date. This 2D material exhibit a small band gap in contrast to the 2D germanene which has no such gap. Hence, the two-dimensional GeGe9 cluster-based compound would have potential for a tunable bandgap material. The use of Geclusters is suggested as an interesting approach to obtain nanomaterials accessing to novel alleotropes. © 2016 American Chemical Society.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.titleToward two-dimensional superatomic honeycomb structures. evaluation of [Ge9(Si(SiMe3))3]- as source of GeGe9-cluster building Blocks for Extended Materials
dc.typeArticle


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