Structural properties of amorphous selenium: An ab initio molecular-dynamics simulation

摘要: Abstract We use a new approach to generate amorphous selenium structures by an ab initio molecular dynamics method. start with crystalline cubic supercells in diamond-like structure 64, 150 and 216 atoms, the experimental microscopic densities of ρ = 0.0324 (4.25 g cm−3) 0.0340  atoms A−3 (4.45 g cm−3). The samples are amorphized using DMol3 from suite Material Studio 3.2® heating periodic just below melting point (the undermelt-quench approach) then cooling them down 0 K. relaxed annealing quenching, finally geometry optimization is carried out. report radial distribution functions g(r), bond angle distributions dihedral distributions. find that structure, for both densities, mainly formed chains but not at all linear, there some ring-like although closed. Also Radial Distributions Functions, RDFs, Se have maxima 2.35 A 3.75 A first second neighbors, respectively.