Exploring covalently bonded diamondoid particles with valence photoelectron spectroscopy

Tobias Zimmermann; Robert Richter; Andre Knecht; Andrey A. Fokin; Tetyana Koso; Lesya V. Chernish; Pavel A. Gunchenko; Peter R. Schreiner; Thomas Möller; Torbjörn Rander

doi:10.1063/1.4818994

Exploring covalently bonded diamondoid particles with valence photoelectron spectroscopy

Tobias Zimmermann (Corresponding Author), Robert Richter, Andre Knecht, Andrey A. Fokin, Tetyana Koso, Lesya V. Chernish, Pavel A. Gunchenko, Peter R. Schreiner, Thomas Möller, Torbjörn Rander

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19 Citations (Scopus)

Abstract

We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both the bond type and the combination of bonding partners are shown to affect the overall electronic structure. For singly bonded particles, we observe a small impact of the bond on the electronic structure, whereas for doubly bonded particles, the connecting bond determines the electronic structure of the highest occupied orbitals. In the singly bonded particles a superposition of the bonding partner orbitals determines the overall electronic structure. The experimental findings are supported by density functional theory computations at the M06-2X/cc-pVDZ level of theory.

Original language	English
Article number	084310
Journal	Journal of Chemical Physics
Volume	139
DOIs	https://doi.org/10.1063/1.4818994
Publication status	Published - Aug 2013
MoE publication type	A1 Journal article-refereed

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abstract = "We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both the bond type and the combination of bonding partners are shown to affect the overall electronic structure. For singly bonded particles, we observe a small impact of the bond on the electronic structure, whereas for doubly bonded particles, the connecting bond determines the electronic structure of the highest occupied orbitals. In the singly bonded particles a superposition of the bonding partner orbitals determines the overall electronic structure. The experimental findings are supported by density functional theory computations at the M06-2X/cc-pVDZ level of theory.",

author = "Tobias Zimmermann and Robert Richter and Andre Knecht and Fokin, {Andrey A.} and Tetyana Koso and Chernish, {Lesya V.} and Gunchenko, {Pavel A.} and Schreiner, {Peter R.} and Thomas M{\"o}ller and Torbj{\"o}rn Rander",

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month = aug,

doi = "10.1063/1.4818994",

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T1 - Exploring covalently bonded diamondoid particles with valence photoelectron spectroscopy

AU - Zimmermann, Tobias

AU - Richter, Robert

AU - Knecht, Andre

AU - Fokin, Andrey A.

AU - Koso, Tetyana

AU - Chernish, Lesya V.

AU - Gunchenko, Pavel A.

AU - Schreiner, Peter R.

AU - Möller, Thomas

AU - Rander, Torbjörn

PY - 2013/8

Y1 - 2013/8

N2 - We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both the bond type and the combination of bonding partners are shown to affect the overall electronic structure. For singly bonded particles, we observe a small impact of the bond on the electronic structure, whereas for doubly bonded particles, the connecting bond determines the electronic structure of the highest occupied orbitals. In the singly bonded particles a superposition of the bonding partner orbitals determines the overall electronic structure. The experimental findings are supported by density functional theory computations at the M06-2X/cc-pVDZ level of theory.

AB - We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both the bond type and the combination of bonding partners are shown to affect the overall electronic structure. For singly bonded particles, we observe a small impact of the bond on the electronic structure, whereas for doubly bonded particles, the connecting bond determines the electronic structure of the highest occupied orbitals. In the singly bonded particles a superposition of the bonding partner orbitals determines the overall electronic structure. The experimental findings are supported by density functional theory computations at the M06-2X/cc-pVDZ level of theory.

UR - https://researchportal.helsinki.fi/en/publications/98b095d6-f7b7-48d6-b4c0-93f9e44142de

U2 - 10.1063/1.4818994

DO - 10.1063/1.4818994

M3 - Article

SN - 0021-9606

VL - 139

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

M1 - 084310

ER -

Exploring covalently bonded diamondoid particles with valence photoelectron spectroscopy

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