Title:	kvantkemiska beräkningar av IR och XAS spectra m.h.a. programmen Dalton och Gaussian
DNr:	SNIC 2014/1-191
Project Type:	SNIC Medium Compute
Principal Investigator:	Kajsa Uvdal <kajsa@ifm.liu.se>
Affiliation:	Linköpings universitet
Duration:	2014-06-27 – 2015-07-01
Classification:	10403
Keywords:

Abstract

A new set of Gd based nanoparticles are investigated by means of NEXAFS and XPS at beamline D1011at MAX-lab, Lund. These are nanoparticle prepared by a novel synthesis process has high potential for scaling up, and is based on a recently published protocol. We would now like to investigate the electronic structure, chemical composition, molecular binding, molecular orientation and coordination of the organic molecules used for nanoparticle formation and surface modification. Experimental results will, be compared with theoretical NEXAFS and XPS spectra to identify coordination modes on the nanoparticle. The results will be of main importance for progress in our research and will definitely be a major part the graduate students PhD thesis work.