Chain Geometries around Voids in Liquid Te

The reverse Monte Carlo (RMC) and Voronoi–Delaunay analyses have been applied to derive the void-based partial pair distribution functions g ' Te–Te ( r ), g ' V–Te ( r ), and g ' V–V ( r ), the partial coordination number distributions P ( N TeTe ), P ( N VTe ), and P ( N VV ), and the bond angle and dihedral angle in l-Te to clarify the connectivity of the covalently bonded Te chains supporting voids. The P ( N TeTe ) reveals that shorter and longer interchain bonds coexist. Large fluctuations in the interchain distance create the small voids (2.5 Å in radius) supported by stacked chains and the large voids (3.1 Å in radius) supported by rings of ∼8 Te atoms. The number of Te rings increases with increasing temperature. It is found that the inter-Te ring correlation dominates the intermediate-range chemical ordering of voids–Te atoms and voids–voids in l-Te, which is responsible for a small shoulder on the leading edge of the principal peak of S ( Q ).