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

Research output: Contribution to journalArticleScientificpeer-review

22 Citations (Scopus)


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 languageEnglish
Article number084310
JournalJournal of Chemical Physics
Publication statusPublished - Aug 2013
MoE publication typeA1 Journal article-refereed


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