Non-nearest neighbour ICD in clusters

E Fasshauer

doi:10.1088/1367-2630/18/4/043028

Abstract

Interatomic Coulombic decay (ICD) is an electronic decay process of excited, ionized systems. It has been shown to occur in a multitude of small and large systems. The effects of more than one possible decay partner are discussed in detail illustrated by simulated ICD electron spectra of NeAr clusters and pure Ne clusters. Hereby, the mostly underestimated contribution of decay with non-nearest neighbours is highlighted. In the neon clusters, the lifetime of the bulk atoms is found to be in excellent agreement with experiment (Jahnke et al 2004 Phys. Rev. Lett. 93 173401) while the lifetimes of the surface atoms differ significantly. Hence, the experimental lifetime can not purely be explained by the effect of the number of neighbours. We propose the possibility to investigate the transition from small clusters to the solid state by using the ICD electron spectra to distinguish between icosahedral and cuboctahedral cluster structures.

Highlights

The Interatomic Coulombic decay (ICD) is an electronic decay process of an atom or molecule with a sub-outervalence vacancy involving atoms or molecules of the environment
We have discussed two of the three aspects one needs to take into account to simulate the ICD spectrum of rare gas clusters properly
The larger the interatomic distance is the higher is the kinetic energy of the ICD electrons which will yield a multitude of peaks in the spectrum

Summary

E Fasshauer

Original content from this Abstract work may be used under Interatomic Coulombic decay (ICD) is an electronic decay process of excited, ionized systems. It has the terms of the Creative Commons Attribution 3.0 been shown to occur in a multitude of small and large systems. Decay partner are discussed in detail illustrated by simulated ICD electron spectra of NeAr clusters and. The lifetime of the bulk atoms is found to be in excellent the work, journal citation agreement with experiment The experimental lifetime can not purely be explained by the effect of the number of neighbours.

Introduction

Theoretical background

Computational details

Decay with decay partners at different distances

ICD in clusters

Summary