https://doi.org/10.1051/epjconf/201715101003
The Packing of Helical and Zigzag Chains and Distribution of Interstitial Voids in Expanded Liquid Se near the Semiconductor to Metal Transition
1 Department of Chemistry, Faculty of Science, Niigata University, Niigata 50-2181, Japan
2 Toyota Technological Institute, Nagoya 468-8511, Japan
3 Department of Physics, Faculty of Science, Kyoto University, Kyoto 606-8224, Japan
4 Faculty of Education, Hirosaki University, Hirosaki 036-8560, Japan
5 Research Institute for Science Education, Kyoto 603-8346, Japan
6 Physikalische Chemie, Philipps-Universität Marburg, 35032 Marburg, Germany
* e-mail: maruken@sc.niigata-u.ac.jp
Published online: 21 August 2017
The reverse Monte Carlo (RMC) and Voronoi-Delaunay (VD) void analyses were applied to study the modification of chain geometries near the semiconductor (SC) to metal (M) transition in expanded liquid Se along the isochore of d = 3.4 g/cm3.
Fluctuations of dihedral angles with increasing temperature and pressure cause modification of the helical (H) chain to the planar zigzag (Z) chain conformations. The distribution of voids size (rV ) supported by chain segments and distances to the 4th ~ 6th neighbor atoms on the chain segments provide information on the stacking of planar zigzag chains compensated by empty space (L-voids, rV ~ 3.6 Å) which leads to the formation of metallic domains. Near SC-M transition region the number fraction NZ/NH for Z and H chain segments increases.
© The Authors, published by EDP Sciences, 2017
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
