Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO2 nanoclusters release_f77qx7u2ozcl3blwu64vt3qfqa

by Simone Taioli, Stefano Simonucci, Lucia Calliari, Massimiliano Filippi, Maurizio Dapor


A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to obtain accurate energy and probability distributions of the generated Auger electrons. In a second step, using the calculated line shape as electron source, the Monte Carlo method is used to simulate the effect of inelastic losses on the original Auger line shape. The resulting spectrum can be directly compared to 'as-acquired' experimental spectra, thus avoiding background subtraction or deconvolution procedures. As a case study, the O K-LL spectrum from solid SiO2 is considered. Spectra computed before or after the electron has traveled through the solid, i.e., unaffected or affected by extrinsic energy losses, are compared to the pertinent experimental spectra measured within our group. Both transition energies and relative intensities are well reproduced.
In text/plain format

Released as a article
Version v1
Release Date 2009-03-05
Primary Language en (lookup)

Known Files and URLs

application/pdf  473.0 kB
archive.org (archive)
Read Full Text
Type  article
Stage   submitted
Date   2009-03-05
Version   v1
arXiv  0903.0927v1
Work Entity
grouping other versions (eg, pre-print) and variants of this release
Cite This Release
Fatcat Bits

State is "active". Revision:
As JSON object via API