title: Modeling of amorphous carbon structures with arbitrary structural constraints.
abstract: In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the simulated annealing algorithm to minimize a simple yet carefully tailored cost function (CF). The cost function is composed of two parts: a simple harmonic approximation for the energy-related terms and a cost that penalizes configurations that do not have atoms in the desired coordinations. Using this approach, we generated a set of amorphous carbon structures spawning nearly all the possible combinations of sp, sp(2) and sp(3) hybridizations. The bulk moduli of this set of amorphous carbons structures was calculated using Brenner's potential. The bulk modulus strongly depends on the mean coordination, following a power-law behavior with an exponent ν = 1.51 ± 0.17. A modified cost function that segregates carbon with different hybridizations is also presented, and another set of structures was generated. With this new set of amorphous materials, the correlation between the bulk modulus and the mean coordination weakens. The method proposed can be easily modified to explore the effects on the physical properties of the presence of hydrogen, dangling bonds, and structural features such as carbon rings.
authors.affiliation: Instituto de Física, Universidade Federal do Rio Grande do Sul, 91501-970 Porto Alegre-RS, Brazil.
authors.forename: F H
authors.initials: FH
authors.lastname: Jornada
authors.forename: V
authors.initials: V
authors.lastname: Gava
authors.forename: A L
authors.initials: AL
authors.lastname: Martinotto
authors.forename: L A
authors.initials: LA
authors.lastname: Cassol
authors.forename: C A
authors.initials: CA
authors.lastname: Perottoni
mesh_terms: D000465:Algorithms; D001672:Biocompatible Materials / Q000737:chemistry; D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry; D008422:Materials Testing; D015233:Models, Statistical; D012984:Software; D013499:Surface Properties
chemical_list: D001672:Biocompatible Materials; D002244:Carbon; D006859:Hydrogen