Título del libro: Selenium: Sources, Functions And Health Effects
Título del capítulo: Structural, electronic, vibrational and optical properties of amorphous selenium: A first principles molecular dynamics simulation
JOSE ANGEL REYES RETANA;
Autores externos:
Idioma:
Inglés
Año de publicación:
2007
Palabras clave:
Ab initio molecular dynamics; Electronic density of states; Morphous selenium; Vibrational density of states
Resumen:
A new approach is used to generate amorphous selenium structures by an ab initio-i molecular dynamics method. Crystalline cubic supercells start with 64, 100, 150, 216 and 512 atoms and with the experimental densities of 4.25 g cm-3 and 4.45 g cm-3. The samples are amorphized using DMol3 from the suite in Material Studio 3.2® by heating the periodic structures to just below the melting point (the undermelt-quench approach) and then cooling them down to 0 K. The structures are relaxed by annealing and quenching, and finally a geometry optimization is carried out. The structural properties: radial distribution functions g(r), bond angle distributions and dihedral angle distributions; electronics properties: electronics density of states; vibrational properties; vibrational density of states and the optical properties: tauc approximation are reported. It is found that the amorphous structure, for both densities, is mainly formed by chains but not at all linear, there are some ring-like structure although not closed, in this chapter gives the first quantitative ratio of chains and rings. © 2012 Nova Science Publishers, Inc.
Entidades citadas de la UNAM:
ISBN:
9781619420618
Editorial:
Nova Science Publishers, Inc. Nombre de la publicación:
Structural, electronic, vibrational and optical properties of amorphous selenium: A first principles molecular dynamics simulation
Página inicial:
231
Página final:
270
Tipo de producto:
Capítulo de un Libro
