Regensburg 2010 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 41: Nanoparticles and Composite Materials II
CPP 41.5: Talk
Thursday, March 25, 2010, 15:00–15:15, H48
Symmetry and Shape dependent Properties of CdSe Nanostructures — •Farzana Aslam1 and Christian von Ferber2,3 — 1Department of Mathematics, Statistics and Engineering Sciences, Coventry University, UK — 2Applied Mathematics Research Centre, Coventry University, UK — 3Physikalisches Institut, Universität Freiburg
We investigate the impact of symmetry, shape and size of CdSe particles on their electrostatic and structural properties and discuss consequences for their role as sensitizers. Other than previous theoretical studies which have focussed on a fixed particle shape and a small set of sizes we systematically investigate a large set of more than a thousand nanocrystals with different shapes, sizes, and aspect ratios. This unusual approach allows us to draw conclusions on significant correlations of the relevant properties of these crystals with symmetry, shape, surface character and size. In particular, we find significant differences between the properties of approximately spherically shaped particles, and particles with well defined surfaces along crystal planes but also between particles of the latter class. A surprisingly strong impact of the specific shape and surface configuration is found for the internal structure well inside the crystal as measured by bond lengths correlated with coordination numbers.