Composite Icosahedron/Cube Endohedral Clusters in Rh2Cd15

Weiwei Xie; Minhao Liu; Zhijun Wang; Nai Phuan Ong; Robert J. Cava

doi:10.1021/acs.inorgchem.6b01000

Composite Icosahedron/Cube Endohedral Clusters in Rh₂Cd₁₅

Weiwei Xie, Minhao Liu, Zhijun Wang, Nai Phuan Ong, Robert J. Cava

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

We present Rh₂Cd₁₅, the first binary compound in the Rh-Cd system. It is based on transition-metal-embedded (Rh@Cd₁₁ and Rh@Cd₁₂) endohedral Cd clusters that are single- and double-capped IC₁₀ composite icosahedra/cubes. We demonstrate the structural connections between the clusters. On the basis of the analysis of atomic interactions and electron counting, 50 electrons per Rh₂Cd₁₅ is postulated to be the boundary between bonding and antibonding interactions. This understanding is supported by electronic structure calculations showing that the electron count for Rh₂Cd₁₅ (48 electrons per Rh₂Cd₁₅) is located close to a deep pseudogap in the electronic density of states at 50 electrons per formula unit, which we postulate is an important factor in determining the new compound's stability.

Original language	English (US)
Pages (from-to)	7605-7609
Number of pages	5
Journal	Inorganic Chemistry
Volume	55
Issue number	15
DOIs	https://doi.org/10.1021/acs.inorgchem.6b01000
State	Published - Aug 1 2016

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Inorganic Chemistry

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title = "Composite Icosahedron/Cube Endohedral Clusters in Rh2Cd15",

abstract = "We present Rh2Cd15, the first binary compound in the Rh-Cd system. It is based on transition-metal-embedded (Rh@Cd11 and Rh@Cd12) endohedral Cd clusters that are single- and double-capped IC10 composite icosahedra/cubes. We demonstrate the structural connections between the clusters. On the basis of the analysis of atomic interactions and electron counting, 50 electrons per Rh2Cd15 is postulated to be the boundary between bonding and antibonding interactions. This understanding is supported by electronic structure calculations showing that the electron count for Rh2Cd15 (48 electrons per Rh2Cd15) is located close to a deep pseudogap in the electronic density of states at 50 electrons per formula unit, which we postulate is an important factor in determining the new compound's stability.",

author = "Weiwei Xie and Minhao Liu and Zhijun Wang and Ong, {Nai Phuan} and Cava, {Robert J.}",

note = "Funding Information: The Gordon and Betty Moore Foundation supported this work through its EPiQS initiative (grant number GBMF-4412). The physical property measurements were supported by the MRSEC program at Princeton University (grant NSF-DMR- 1420451), and the electronic structure calculations were supported in part by an ARO MURI (grant W911NF-12-1- 0461). Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

year = "2016",

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doi = "10.1021/acs.inorgchem.6b01000",

language = "English (US)",

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T1 - Composite Icosahedron/Cube Endohedral Clusters in Rh2Cd15

AU - Xie, Weiwei

AU - Liu, Minhao

AU - Wang, Zhijun

AU - Ong, Nai Phuan

AU - Cava, Robert J.

N1 - Funding Information: The Gordon and Betty Moore Foundation supported this work through its EPiQS initiative (grant number GBMF-4412). The physical property measurements were supported by the MRSEC program at Princeton University (grant NSF-DMR- 1420451), and the electronic structure calculations were supported in part by an ARO MURI (grant W911NF-12-1- 0461). Publisher Copyright: © 2016 American Chemical Society.

PY - 2016/8/1

Y1 - 2016/8/1

N2 - We present Rh2Cd15, the first binary compound in the Rh-Cd system. It is based on transition-metal-embedded (Rh@Cd11 and Rh@Cd12) endohedral Cd clusters that are single- and double-capped IC10 composite icosahedra/cubes. We demonstrate the structural connections between the clusters. On the basis of the analysis of atomic interactions and electron counting, 50 electrons per Rh2Cd15 is postulated to be the boundary between bonding and antibonding interactions. This understanding is supported by electronic structure calculations showing that the electron count for Rh2Cd15 (48 electrons per Rh2Cd15) is located close to a deep pseudogap in the electronic density of states at 50 electrons per formula unit, which we postulate is an important factor in determining the new compound's stability.

AB - We present Rh2Cd15, the first binary compound in the Rh-Cd system. It is based on transition-metal-embedded (Rh@Cd11 and Rh@Cd12) endohedral Cd clusters that are single- and double-capped IC10 composite icosahedra/cubes. We demonstrate the structural connections between the clusters. On the basis of the analysis of atomic interactions and electron counting, 50 electrons per Rh2Cd15 is postulated to be the boundary between bonding and antibonding interactions. This understanding is supported by electronic structure calculations showing that the electron count for Rh2Cd15 (48 electrons per Rh2Cd15) is located close to a deep pseudogap in the electronic density of states at 50 electrons per formula unit, which we postulate is an important factor in determining the new compound's stability.

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 15

ER -

Composite Icosahedron/Cube Endohedral Clusters in Rh₂Cd₁₅

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