2D radial distribution function of silicene
M.R. Chávez–Castilloa,b, M.A. Rodríguez–Mezab, and L. Meza–Montesa
a Instituto de Física, Benemérita Universidad Autónoma de Puebla, Apartado Postal J–48, Puebla, Pue. 72570 México.
b Instituto Nacional de Investigaciones Nucleares, Apartado Postal 18–1027, México, D.F. 11801 México, e–mails: mchavez@ifuap.buap.mx; marioalberto.rodriguez@inin.gob.mx; lilia@ifuap.buap.mx
Recibido el 16 de agosto de 2011. ]]> Aceptado el 13 de febrero de 12.
Abstract
Silicene is the counterpart of graphene and its potential applications as a part of the current electronics, based in silicon, make it a very important system to study. We perform molecular dynamics simulations and analyze the structure of a two dimensional array of Si atoms by means of the radial distribution function at different temperatures and densities. As a first approach, the Lennard–Jones potential is used and two sets of parameters are tested. We find that the radial distribution function does not change with the parameters and resembles the corresponding to the (111) surface of the FCC structure. The liquid phase appears at very high temperatures, suggesting a very stable system in the solid phase.
Keywords: Silicene; radial distribution function; molecular–dynamics.
Resumen
El siliceno es la contraparte del grafeno y sus potenciales aplicaciones en la electrónica actual, basada en el silicio, lo hacen un objeto de estudio muy importante. Realizamos simulaciones de dinámica molecular de un sistema bidimensional formado por átomos de Si, a diferentes temperaturas y densidades, analizando la estructura por medio de la función de distribución radial. Como primera aproximación, usamos el potencial de Lennard–Jones. Se encontró que utilizando dos conjuntos de parámetros diferentes, la función de distribución radial no cambia y se asemeja a la del plano (111) de la estructura FCC. La fase líquida aparece a muy altas temperaturas, sugiriendo un sistema muy estable en la fase sólida.
Descriptores: Siliceno; función de distribución radial; dinámica molecular.
]]> PACS: 61.46.–w; 61.48.–c; 68.65.–k
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Acknowledgments
L.M.M. thanks L.C. Lew Yan Voon for introducing her to the topic. Partially supported by CONACYT, Grant. CB–133251 and VIEP–BUAP.
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