title: Optimized Tersoff empirical potential for germanene.
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.
authors.affiliation: Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran. Electronic address: saja.mahdizadeh@gmail.com.
authors.forename: Sayyed Jalil
authors.initials: SJ
authors.lastname: Mahdizadeh
authors.affiliation: Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran.
authors.forename: Golnoosh
authors.initials: G
authors.lastname: Akhlamadi
mesh_terms: D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D060739:Phonons; D011789:Quantum Theory; D013816:Thermodynamics
keywords: Germanene; Molecular dynamics simulation; Optimized Tersoff potential