Optimized Tersoff empirical potential for germanene

Sayyed Jalil Mahdizadeh; Golnoosh Akhlamadi

doi:10.1016/j.jmgm.2016.11.009

Optimized Tersoff empirical potential for germanene

J Mol Graph Model. 2017 Mar:72:1-5. doi: 10.1016/j.jmgm.2016.11.009. Epub 2016 Dec 13.

Authors

Sayyed Jalil Mahdizadeh¹, Golnoosh Akhlamadi²

Affiliations

¹ Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran. Electronic address: saja.mahdizadeh@gmail.com.
² Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran.

PMID: 27992814
DOI: 10.1016/j.jmgm.2016.11.009

Abstract

In the current work, the issue of re-parameterization of Tersoff empirical potential model was addressed for 2D nanomaterial 'germanene' to be applied in molecular dynamics simulation based studies. The well-known chi-square minimization procedure was used to optimize the original Tersoff potential parameters. Many properties of germanene were extracted using both original and optimized Tersoff potentials and they compared with the corresponding density functional theory data. According to the results, the optimized Tersoff potential provides a significant improvement in many structural, thermodynamic, mechanical, and thermal properties of geramanene.

Keywords: Germanene; Molecular dynamics simulation; Optimized Tersoff potential.

MeSH terms

Models, Molecular*
Molecular Dynamics Simulation
Nanostructures / chemistry*
Phonons
Quantum Theory
Thermodynamics