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Computational Synthetic Growth of Nanostructured Materials

By developing the Synthetic Growth Concept (SGC) based on Density Functional Theory and understood as structural evolution by sequential steps where each one is defined by the previous relaxed state, we can address the structural evolution and growth of a variety of inherently nanostructured materials with mostly covalent bonding character.

Fullerene-like carbon-based compounds

We employed the SGC to generate an entirely new class of materials – the Fullerene-like (FL) solids. The first compound addressed was the FL-CNx - one of the most prospective, currently synthesizable CNx compounds, industrially applied under the trade name of “rubber diamond” exhibiting outstanding mechanical properties.

By SGC we predicted the feasibility and guided the synthesis of FL Phospho Carbide (FL-CPx) exhibiting remarkable hardness, elasticity, etc. The newest members of the family of FL compounds are FL Sulpho Carbide (FL-CSx) with promising mechanical properties, and FL Carbon Fluoride (FL-CFx). The synthesis of FL-CFx may lead to innovations paramount to Teflon.

Related Publications:
Chem. Phys. Lett., 2005, 410, 228
Chem. Phys. Lett., 2006, 426, 374
Chem. Phys. Lett., 2009, 482, 110


J. Phys. Chem. A, 2012, 116, 9080


Low dimensional carbon-based systems

Along a project with Federal University of Bahia in Brazil we have studied the conformational effects on structure, electron states, and Raman scattering properties of linear carbon chains terminated by graphene-like pieces. Currently, we investigate similar N- and P- doped graphene-like systems which could be unified by the term low dimensional carbon-based structures. Most of them are readily synthesizable by chemical synthesis.

Related Publications:
J. Phys. Chem. C, 2010, 114, 16367

Phys. Rev. B 2011, 84, 075417

J. Phys. Chem. A, 2012, 116, 9080

Cluster-assembled materials based on Si-transition metal nano-templates

We have successfully applied SGC to Si-transition-metal cage-like molecules (MSi12), currently synthesizable by External-Quadrupole-Static-Attraction-Ion-Trap method. By performing SGC simulations, we explored the family of MSi12 units as a constellation of building blocks for cluster-assembled materials. Proceeding to extended phases we have studied cluster-assembled solids. We have also addressed the structure and electronic properties of (MSi12)m nano-wires.

Related Publications:
Phys. Rev. B, 2002, 66, 033401
J. Chem. Phys., 2003, 119, 10313
Thin Solid Films, 2006, 515, 1192
Chem. Phys. Lett., 2008, 458, 170

Growth simulation of nitrides and low dimensional nitride systems

Again by SCG, we have addressed the Metal-organic-chemical-vapor-deposition gas-phase chemistry in M(CH3)3/NH3 (M = Al, Ga, In) systems. We applied the results to guide the improving of the growth rate and the optical properties of AlN. Currently, we consider low-dimensional AlN and BN systems.

Related Publications:
Chem. Phys. Lett., 2006, 431, 346

Chem. Phys. Lett., 2013, 583, 119

Contact persons: Gueorgui Gueorguiev

Responsible for this page: Mathieu Linares

Last updated: 12/02/13