Issue 2, 2017

Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx–C60 reaction in superfluid helium nanodroplets

Abstract

A recent experimental study [Renzler et al., J. Chem. Phys., 2016, 145, 181101] on superfluid helium nanodroplets reported different reactivities for Cs atoms and Cs2 dimers with C60 fullerenes inside helium droplets. Alkali metal atoms and clusters are heliophobic, therefore typically residing on the droplet surface, while fullerenes are fully immersed into the droplet. In this theoretical study, which combines standard methods of computational chemistry with orbital-free helium density functional theory, we show that the experimental findings can be interpreted in the light of a quenched electron-transfer reaction between the fullerene and the alkali dopant, which is additionally hindered by a reaction barrier stemming from the necessary extrusion of helium upon approach of the two reactants.

Graphical abstract: Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx–C60 reaction in superfluid helium nanodroplets

Supplementary files

Article information

Article type
Paper
Submitted
06 Oct 2016
Accepted
28 Nov 2016
First published
28 Nov 2016
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2017,19, 1342-1351

Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx–C60 reaction in superfluid helium nanodroplets

A. W. Hauser and M. P. de Lara-Castells, Phys. Chem. Chem. Phys., 2017, 19, 1342 DOI: 10.1039/C6CP06858H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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