Quantum nuclear dynamics in the photophysics of diamondoids

Christopher E. Patrick and Feliciano Giustino ()
Additional contact information
Christopher E. Patrick: University of Oxford
Feliciano Giustino: University of Oxford

Nature Communications, 2013, vol. 4, issue 1, 1-7

Abstract: Abstract The unusual electronic properties of diamondoids, the nanoscale relatives of diamond, make them attractive for applications ranging from drug delivery to field emission displays. Identifying the fundamental origin of these properties has proven highly challenging, with even the most advanced quantum many-body calculations unable to reproduce measurements of a quantity as ubiquitous as the optical gap. Here, by combining first-principles calculations and Importance Sampling Monte Carlo methods, we show that the quantum dynamics of carbon nuclei is key to understanding the electronic and optical properties of diamondoids. Quantum nuclear effects dramatically modify the absorption lineshapes and renormalize the optical gaps. These findings allow us to formulate a complete theory of optical absorption in diamondoids, and establish the universal role of quantum nuclear dynamics in nanodiamond across the length scales.

Date: 2013
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/ncomms3006 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:4:y:2013:i:1:d:10.1038_ncomms3006

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/ncomms3006

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().