Vibrational dynamics and surface structure of amorphous selenium

T. Scopigno, W. Steurer (), S.N. Yannopoulos (), A. Chrissanthopoulos, M. Krisch, G. Ruocco and T. Wagner
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T. Scopigno: Universitá di Roma 'La Sapienza'
W. Steurer: Institute of Physics, Surface and Interface Physics, Karl-Franzens University Graz
S.N. Yannopoulos: Foundation for Research and Technology—Hellas, Institute of Chemical Engineering and High-Temperature Chemical Processes, (FORTH/ICE–HT), P.O. Box 1414, Patras GR-26504, Greece.
A. Chrissanthopoulos: Foundation for Research and Technology—Hellas, Institute of Chemical Engineering and High-Temperature Chemical Processes, (FORTH/ICE–HT), P.O. Box 1414, Patras GR-26504, Greece.
M. Krisch: European Synchrotron Radiation Facility, F-38043 Grenoble Cedex, France.
G. Ruocco: Universitá di Roma 'La Sapienza'
T. Wagner: Faculty of Chemical-Technology, University of Pardubice, Legion's square 565, Pardubice 53210, Czech Republic.

Nature Communications, 2011, vol. 2, issue 1, 1-7

Abstract: Abstract In contrast to crystalline solids in which structural order governs dynamics and thermodynamics, the lack of long-range periodicity in amorphous materials is responsible for several anomalies. Although the relation between these anomalies and the 'bulk structure' is generally understood, the surface structure and the corresponding vibrational spectrum of amorphous solids is practically an unexplored theme. In this study, we resolve the differences in vibrational dynamics and atomic structure between bulk and surface (top 5 nm) atoms of amorphous selenium. We combine experimental (grazing incidence inelastic X-ray scattering) and computational (ab initio and semiempirical molecular orbital theoretical calculations) methods to scrutinize a variety of possible structural models. We find that a high concentration of particular types of 'coordination defects' in the surface layer is responsible for the observed differences. Resolving the structure of amorphous surfaces is, for example, important for understanding nanoparticles' properties where the surface–to–bulk ratio has a crucial role.

Date: 2011
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DOI: 10.1038/ncomms1197

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