Abstract:
:The development of theories and methods devoted to the accurate calculation of the electronic quasi-particle states and levels of molecules, clusters and solids is of prime importance to interpret the experimental data. These quantum systems are often modelled by using the Born-Oppenheimer approximation where the coupling between the electrons and vibrational modes is not fully taken into account, and the electrons are treated as pure quasi-particles. Here, we show that in small diamond cages, called diamondoids, the electron-vibration coupling leads to the breakdown of the electron quasi-particle picture. More importantly, we demonstrate that the strong electron-vibration coupling is essential to properly describe the overall lineshape of the experimental photoemission spectrum. This cannot be obtained by methods within Born-Oppenheimer approximation. Moreover, we deduce a link between the vibronic states found by our many-body perturbation theory approach and the well-known Jahn-Teller effect.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Gali A,Demján T,Vörös M,Thiering G,Cannuccia E,Marini Adoi
10.1038/ncomms11327subject
Has Abstractpub_date
2016-04-22 00:00:00pages
11327issn
2041-1723pii
ncomms11327journal_volume
7pub_type
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