Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory

D. F. Leigh; J. H.G. Owen; S. M. Lee; K. Porfyrakis; A. Ardavan; T. J.S. Dennis; D. G. Pettifor; G. A.D. Briggs

doi:10.1016/j.cplett.2005.08.090

Distinguishing two isomers of Nd@C₈₂ by scanning tunneling microscopy and density functional theory

D. F. Leigh, J. H.G. Owen, S. M. Lee^*, K. Porfyrakis, A. Ardavan, T. J.S. Dennis, D. G. Pettifor, G. A.D. Briggs

^*Corresponding author for this work

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

18 Citations (Scopus)

Abstract

Two different structural isomers of Nd@C₈₂ have been isolated using two-stage high-performance liquid chromatography. Their molecular orbital structures have been studied by a combination of scanning tunneling microscopy (STM) and density functional theory (DFT). Matching filled and empty-states STM images to DFT calculations allowed us to distinguish directly between the two isomers on the surface.

Original language	English
Pages (from-to)	307-310
Number of pages	4
Journal	Chemical Physics Letters
Volume	414
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.08.090
Publication status	Published - 14 Oct 2005
Externally published	Yes

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10.1016/j.cplett.2005.08.090

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Leigh, D. F., Owen, J. H. G., Lee, S. M., Porfyrakis, K., Ardavan, A., Dennis, T. J. S., Pettifor, D. G., & Briggs, G. A. D. (2005). Distinguishing two isomers of Nd@C₈₂ by scanning tunneling microscopy and density functional theory. Chemical Physics Letters, 414(4-6), 307-310. https://doi.org/10.1016/j.cplett.2005.08.090

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title = "Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory",

abstract = "Two different structural isomers of Nd@C82 have been isolated using two-stage high-performance liquid chromatography. Their molecular orbital structures have been studied by a combination of scanning tunneling microscopy (STM) and density functional theory (DFT). Matching filled and empty-states STM images to DFT calculations allowed us to distinguish directly between the two isomers on the surface.",

author = "Leigh, {D. F.} and Owen, {J. H.G.} and Lee, {S. M.} and K. Porfyrakis and A. Ardavan and Dennis, {T. J.S.} and Pettifor, {D. G.} and Briggs, {G. A.D.}",

note = "Funding Information: This research is part of the QIP IRC (GR/S82176/01) and is supported through the Foresight LINK award (Nanoelectronics at the quantum edge) by EPSRC (GR/R66029/01) and Hitachi Europe Ltd. GADB thank EPSRC for a Professional Research Fellowship (GR/S15808/01). SML and DGP thank the Oxford Supercomputing Center for providing facilities. We thank Prof. H. Shinohara (Nagoya University, Japan) for his valuable assistance during the production of Nd@C 82 and Prof. Peter Beton of Nottingham University for seminal discussions.",

year = "2005",

month = oct,

day = "14",

doi = "10.1016/j.cplett.2005.08.090",

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T1 - Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory

AU - Leigh, D. F.

AU - Owen, J. H.G.

AU - Lee, S. M.

AU - Porfyrakis, K.

AU - Ardavan, A.

AU - Dennis, T. J.S.

AU - Pettifor, D. G.

AU - Briggs, G. A.D.

N1 - Funding Information: This research is part of the QIP IRC (GR/S82176/01) and is supported through the Foresight LINK award (Nanoelectronics at the quantum edge) by EPSRC (GR/R66029/01) and Hitachi Europe Ltd. GADB thank EPSRC for a Professional Research Fellowship (GR/S15808/01). SML and DGP thank the Oxford Supercomputing Center for providing facilities. We thank Prof. H. Shinohara (Nagoya University, Japan) for his valuable assistance during the production of Nd@C 82 and Prof. Peter Beton of Nottingham University for seminal discussions.

PY - 2005/10/14

Y1 - 2005/10/14

N2 - Two different structural isomers of Nd@C82 have been isolated using two-stage high-performance liquid chromatography. Their molecular orbital structures have been studied by a combination of scanning tunneling microscopy (STM) and density functional theory (DFT). Matching filled and empty-states STM images to DFT calculations allowed us to distinguish directly between the two isomers on the surface.

AB - Two different structural isomers of Nd@C82 have been isolated using two-stage high-performance liquid chromatography. Their molecular orbital structures have been studied by a combination of scanning tunneling microscopy (STM) and density functional theory (DFT). Matching filled and empty-states STM images to DFT calculations allowed us to distinguish directly between the two isomers on the surface.

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DO - 10.1016/j.cplett.2005.08.090

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VL - 414

SP - 307

EP - 310

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Distinguishing two isomers of Nd@C₈₂ by scanning tunneling microscopy and density functional theory

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