Geometric and magnetic properties of the neutral MPb 10 and [MPb 10] 2 clusters (M=Fe, Co, Ni)

Xuan Chen; Kaiming Deng; Chuanyun Xiao; Jiuhua Chen; D. E. Ellis

doi:10.1016/j.comptc.2011.06.008

Geometric and magnetic properties of the neutral MPb ₁₀ and [MPb ₁₀] ₂ clusters (M=Fe, Co, Ni)

Xuan Chen, Kaiming Deng^*, Chuanyun Xiao, Jiuhua Chen, D. E. Ellis

^*Corresponding author for this work

Physics and Astronomy

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

6 Scopus citations

Abstract

The geometric properties of the MPb ₁₀ monomers and their dimers (M=Fe, Co, Ni) are studied using the density-functional method. A lot of geometries of MPb ₁₀ have been searched. We found that the transition metal (M=Fe, Co, Ni) atom is favorable to be encapsulated into the Pb ₁₀ cage, and the structure of MPb ₁₀ with an encapsulated square antiprism is energetically favorable. Furthermore, these monomers could be assembled stable dimers and retain their structural identity. The most stable structure of the [MPb ₁₀] ₂ dimer is the two MPb ₁₀ monomers to be bound at the triangles facing upside down to each other. In addition, the weak interaction as well as the stability of NiPb ₁₀ cluster, suggests that NiPb ₁₀ seems better adapted for the purposes of cluster assembling. Meanwhile, the magnetic properties of these monomers and dimers are also investigated.

Original language	English (US)
Pages (from-to)	73-76
Number of pages	4
Journal	Computational and Theoretical Chemistry
Volume	971
Issue number	1-3
DOIs	https://doi.org/10.1016/j.comptc.2011.06.008
State	Published - Sep 15 2011

Keywords

Density functional theory
Dimerization
Geometric structure
MPb clusters

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1016/j.comptc.2011.06.008

Cite this

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title = "Geometric and magnetic properties of the neutral MPb 10 and [MPb 10] 2 clusters (M=Fe, Co, Ni)",

abstract = "The geometric properties of the MPb 10 monomers and their dimers (M=Fe, Co, Ni) are studied using the density-functional method. A lot of geometries of MPb 10 have been searched. We found that the transition metal (M=Fe, Co, Ni) atom is favorable to be encapsulated into the Pb 10 cage, and the structure of MPb 10 with an encapsulated square antiprism is energetically favorable. Furthermore, these monomers could be assembled stable dimers and retain their structural identity. The most stable structure of the [MPb 10] 2 dimer is the two MPb 10 monomers to be bound at the triangles facing upside down to each other. In addition, the weak interaction as well as the stability of NiPb 10 cluster, suggests that NiPb 10 seems better adapted for the purposes of cluster assembling. Meanwhile, the magnetic properties of these monomers and dimers are also investigated.",

keywords = "Density functional theory, Dimerization, Geometric structure, MPb clusters",

author = "Xuan Chen and Kaiming Deng and Chuanyun Xiao and Jiuhua Chen and Ellis, {D. E.}",

note = "Funding Information: This work was partly supported by the National Natural Science Foundation of China (Grant No. 10974096 ) and the Department of Energy/Basic Energy Sciences under Award Number DE-FG02-05ER46255 . ",

year = "2011",

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doi = "10.1016/j.comptc.2011.06.008",

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T1 - Geometric and magnetic properties of the neutral MPb 10 and [MPb 10] 2 clusters (M=Fe, Co, Ni)

AU - Chen, Xuan

AU - Deng, Kaiming

AU - Xiao, Chuanyun

AU - Chen, Jiuhua

AU - Ellis, D. E.

N1 - Funding Information: This work was partly supported by the National Natural Science Foundation of China (Grant No. 10974096 ) and the Department of Energy/Basic Energy Sciences under Award Number DE-FG02-05ER46255 .

PY - 2011/9/15

Y1 - 2011/9/15

N2 - The geometric properties of the MPb 10 monomers and their dimers (M=Fe, Co, Ni) are studied using the density-functional method. A lot of geometries of MPb 10 have been searched. We found that the transition metal (M=Fe, Co, Ni) atom is favorable to be encapsulated into the Pb 10 cage, and the structure of MPb 10 with an encapsulated square antiprism is energetically favorable. Furthermore, these monomers could be assembled stable dimers and retain their structural identity. The most stable structure of the [MPb 10] 2 dimer is the two MPb 10 monomers to be bound at the triangles facing upside down to each other. In addition, the weak interaction as well as the stability of NiPb 10 cluster, suggests that NiPb 10 seems better adapted for the purposes of cluster assembling. Meanwhile, the magnetic properties of these monomers and dimers are also investigated.

AB - The geometric properties of the MPb 10 monomers and their dimers (M=Fe, Co, Ni) are studied using the density-functional method. A lot of geometries of MPb 10 have been searched. We found that the transition metal (M=Fe, Co, Ni) atom is favorable to be encapsulated into the Pb 10 cage, and the structure of MPb 10 with an encapsulated square antiprism is energetically favorable. Furthermore, these monomers could be assembled stable dimers and retain their structural identity. The most stable structure of the [MPb 10] 2 dimer is the two MPb 10 monomers to be bound at the triangles facing upside down to each other. In addition, the weak interaction as well as the stability of NiPb 10 cluster, suggests that NiPb 10 seems better adapted for the purposes of cluster assembling. Meanwhile, the magnetic properties of these monomers and dimers are also investigated.

KW - Density functional theory

KW - Dimerization

KW - Geometric structure

KW - MPb clusters

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