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.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Patrick CE,Giustino Fdoi
10.1038/ncomms3006subject
Has Abstractpub_date
2013-01-01 00:00:00pages
2006issn
2041-1723pii
ncomms3006journal_volume
4pub_type
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