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A New Approach to the Computer Modeling of Amorphous Nanoporous Structures of Semiconducting and Metallic Materials: A Review
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad Universitaria, Apartado Postal 70-360, México, D.F. 04510, Mexico
Facultad de Ciencias, Universidad Nacional Autónoma de México / Ciudad Universitaria, Apartado Postal 70-542, México, D.F. 04510, Mexico
* Author to whom correspondence should be addressed.
Received: 8 November 2009; in revised form: 20 December 2009 / Accepted: 11 January 2010 / Published: 15 January 2010
Abstract: We review our approach to the generation of nanoporous materials, both semiconducting and metallic, which leads to the existence of nanopores within the bulk structure. This method, which we have named as the expanding lattice method, is a novel transferable approach which consists first of constructing crystalline supercells with a large number of atoms and a density close to the real value and then lowering the density by increasing the volume. The resulting supercells are subjected to either ab initio or parameterized—Tersoff-based—molecular dynamics processes at various temperatures, all below the corresponding bulk melting points, followed by geometry relaxations. The resulting samples are essentially amorphous and display pores along some of the “crystallographic” directions without the need of incorporating ad hoc semiconducting atomic structural elements such as graphene-like sheets and/or chain-like patterns (reconstructive simulations) or of reproducing the experimental processes (mimetic simulations). We report radial (pair) distribution functions, nanoporous structures of C and Si, and some computational predictions for their vibrational density of states. We present numerical estimates and discuss possible applications of semiconducting materials for hydrogen storage in potential fuel tanks. Nanopore structures for metallic elements like Al and Au also obtained through the expanding lattice method are reported.
Keywords: computational simulations; nanoporosity; porous semiconductors; porous metals; vibrational densities of states
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Romero, C.; Noyola, J.C.; Santiago, U.; Valladares, R.M.; Valladares, A.; Valladares, A.A. A New Approach to the Computer Modeling of Amorphous Nanoporous Structures of Semiconducting and Metallic Materials: A Review. Materials 2010, 3, 467-502.
Romero C, Noyola JC, Santiago U, Valladares RM, Valladares A, Valladares AA. A New Approach to the Computer Modeling of Amorphous Nanoporous Structures of Semiconducting and Metallic Materials: A Review. Materials. 2010; 3(1):467-502.
Romero, Cristina; Noyola, Juan C.; Santiago, Ulises; Valladares, Renela M.; Valladares, Alexander; Valladares, Ariel A. 2010. "A New Approach to the Computer Modeling of Amorphous Nanoporous Structures of Semiconducting and Metallic Materials: A Review." Materials 3, no. 1: 467-502.