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How crucial are finite temperature and solvent effects on structure and absorption spectra of Si10?
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
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2012 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 50, 26618-26624 p.Article in journal (Refereed) Published
Abstract [en]

We have investigated finite temperature and solvent effects on the structure, and optical absorption properties of the Si10 cluster, as a model for functionalized clusters used in biomedical applications. Among the many isomers possible for Si10 clusters we have studied tetracapped trigonal prism (TCTP) with C3v symmetry, which previously has been reported to be the global minimum structure, using the Car-Parrinello hybrid QM/MM technique. We observe that Si10 remains to be in the TCTP structure in the gas phase, while in solvents we see dominant population of a distorted TCTP conformer which has a similar structure like TCTP except for one of the surface atoms changing its face center position to the edge. We find that there is frequent conformational transitions between these two structures. In the presence of solvents, the interatomic distances are lowered significantly compared to the case of gas phase. While solvent effects appear not to be very significant for the prediction of the excitation energy in the silicon cluster, we find that temperature effects have a substantial influence on its structure and optical properties.

Place, publisher, year, edition, pages
2012. Vol. 116, no 50, 26618-26624 p.
Keyword [en]
Biomedical applications, Conformational transitions, Finite temperatures, Functionalized, Gasphase, Global minimum structure, Hybrid QM/MM, Inter-atomic distances, Optical absorption properties, Silicon clusters, Solvent effects, Surface atoms, Trigonal prisms
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-116639DOI: 10.1021/jp308737uISI: 000312519600058ScopusID: 2-s2.0-84871606163OAI: diva2:600300

QC 20130124

Available from: 2013-01-24 Created: 2013-01-22 Last updated: 2013-03-14Bibliographically approved

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Natarajan Arul, MuruganÅgren, Hans
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