A structural jellium model of cluster electronic structure

Lin, Zhenyang; Slee, Tom; Mingos, D. Michael P.

doi:10.1016/0301-0104(90)89092-5

Cited by 49 publications

(32 citation statements)

References 29 publications

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“…[1][2][3] Recent works have discussed the great probability of making new stable functional nanomaterials by replacing the thiolate ligands on the gold surface with selenolates.Negishi et al first reported adirect synthesis of Au 25 (SeC 8 H 17 ) 18 À from the gold salt as well as the preparation of Au 38 (SeC 12 H 25 ) 24 by ligand exchange on Au 38 -(SR) 24 . [4] Zhu and co-workers reported selenophenolateprotected Au 25 and Au 18 NCs,which possess different optical properties from those of the Au n (SR) m counterparts. [5] Studies on the atomically precise Au 24 (SeR) 20 and Au 24 (SR) 20 revealed largely different structures and optical properties.…”

Section: Dedicated To Professor Roald Hoffmann On the Occasion Of Hismentioning

confidence: 99%

Eight‐Electron Silver and Mixed Gold/Silver Nanoclusters Stabilized by Selenium Donor Ligands

et al. 2017

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The first atomically and structurally precise silver-nanoclusters stabilized by Se-donor ligands, [Ag {Se P(O Pr) } ] (3) and [Ag {Se P(OEt) } ] (4), were isolated by ligand replacement reaction of [Ag {S P(O Pr) } ] (1) and [Ag {S P(O Pr) } ] (2), respectively. Furthermore, doping reactions of 4 with Au(PPh )Cl resulted in the formation of [AuAg {Se P(OEt) } ] (5). Structures of 3, 4, and 5 were determined by single-crystal X-ray diffraction. The anatomy of cluster 3 with an Ag core having C symmetry is very similar to that of its dithiophosphate analogue 1. Clusters 4 and 5 exhibit an Ag and Au@Ag core of O symmetry composed of eight silver capping atoms in a cubic arrangement and encapsulating an Ag and Au@Ag centered icosahedron, respectively. Both ligand exchange and heteroatom doping result in significant changes in optical and emissive properties for chalcogen-passivated silver nanoparticles, which have been theoretically confirmed as 8-electron superatoms.

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Section: Dedicated To Professor Roald Hoffmann On the Occasion Of Hismentioning

confidence: 99%

Eight‐Electron Silver and Mixed Gold/Silver Nanoclusters Stabilized by Selenium Donor Ligands

et al. 2017

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“…[1][2][3] Recent works have discussed the great probability of making new stable functional nanomaterials by replacing the thiolate ligands on the gold surface with selenolates.Negishi et al first reported adirect synthesis of Au 25 (SeC 8 H 17 ) 18 À from the gold salt as well as the preparation of Au 38 (SeC 12 H 25 ) 24 by ligand exchange on Au 38 -(SR) 24 . [1][2][3] Recent works have discussed the great probability of making new stable functional nanomaterials by replacing the thiolate ligands on the gold surface with selenolates.Negishi et al first reported adirect synthesis of Au 25 (SeC 8 H 17 ) 18 À from the gold salt as well as the preparation of Au 38 (SeC 12 H 25 ) 24 by ligand exchange on Au 38 -(SR) 24 .…”

mentioning

confidence: 99%

Eight‐Electron Silver and Mixed Gold/Silver Nanoclusters Stabilized by Selenium Donor Ligands

et al. 2017

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“…In the paradigm of “reduction growth”, the electronic states of the neutral Ag 6 core were first analyzed to explain the formation of the octahedra and the capping of the {111} facets by AgS 3 P motifs . As shown in Figure a–c, the HOMOs (highest‐occupied molecular orbitals) of the Ag 6 core are superatomic P orbitals . However, distinct from the dumb‐bell‐shaped atomic p orbitals, the P orbitals shown in Figure a–c all show maximum distribution along the {111} facets, which suggests bonding to be feasible with the surface motifs along those facets.…”

Section: Resultsmentioning

confidence: 99%

“…[51][52][53][54] As shown in Figure 9a-c, the HOMOs( highest-occupied molecular orbitals) of the Ag 6 core are superatomic Po rbitals. [55][56][57] However,d istinct from the dumb-bell-shaped atomicporbitals, the Po rbitals shown in Figure9a-c all show maximum distribution along the {111} facets, which suggestsb onding to be feasible with the surface motifsa long those facets. Specifically,t he bond critical points [58][59][60][61] (see the light-green points in Figure9aa se xamples) are located at the face and edge centers of the trigonal Ag 3 facet.…”

Section: Origin Of the Orientation Of Ags 3 Pon{ 111} Facetsmentioning

confidence: 99%

Face‐Centered‐Cubic Ag Nanoclusters: Origins and Consequences of the High Structural Regularity Elucidated by Density Functional Theory Calculations

Chai

et al. 2019

Chemistry A European J

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Face‐centered‐cubic (FCC) silver nanoclusters (NCs) adopting either cubic or half‐cubic growth modes have been recently reported, but the origin of these atomic assembly patterns and how they are achieved, which would inform our understanding of larger FCC silver nanomaterials, are both unknown. In this study, the cubic and half‐cubic growth modes have been unified based on common structural characteristics, and differentiated depending on the starting blocks (cubic vs. half cubic). In both categories, the silver atoms adopt octahedral Ag6, linear AgS2 (in projection drawing), or tetrahedral AgS3P binding modes, and the sulfur atoms adopt T‐shaped SAg3 and orthogonal SAg4 modes. An additional T‐shaped AgS3 mode is oriented on the surface edge in cubic NCs to complete the cubic framework. Density functional theory calculations indicated that the high structural regularity originates from the strong diffusing capacity of the Ag(5d) and S(3p) orbitals, and the angular momentum distribution of the formed superatomic orbitals. The equatorial orientation of μ4‐S or μ4‐Ag determines whether growth stops or continues. In particular, a density‐of‐states analysis indicated that the octahedral silver atoms are chemically more reactive than the silver atoms in the AgS3P motif, regardless of whether the parent NC functions as an electron donor or acceptor.

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A structural jellium model of cluster electronic structure

Cited by 49 publications

References 29 publications

Eight‐Electron Silver and Mixed Gold/Silver Nanoclusters Stabilized by Selenium Donor Ligands

Eight‐Electron Silver and Mixed Gold/Silver Nanoclusters Stabilized by Selenium Donor Ligands

Eight‐Electron Silver and Mixed Gold/Silver Nanoclusters Stabilized by Selenium Donor Ligands

Face‐Centered‐Cubic Ag Nanoclusters: Origins and Consequences of the High Structural Regularity Elucidated by Density Functional Theory Calculations

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