BCN-M : a free computational tool for generating Wulff-like nanoparticle models with controlled stoichiometry
González, Danilo (Universitat Autònoma de Barcelona. Departament de Química)
Camino, Bruno (Universitat Autònoma de Barcelona. Departament de Química)
Heras-Domingo, Javier (Universitat Autònoma de Barcelona. Departament de Química)
Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Rodríguez Santiago, Luis (Universitat Autònoma de Barcelona. Departament de Química)
Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química)
Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química)

Data:	2020
Resum:	A thorough knowledge of the atomic structure of nanomaterials is of high importance to understand their properties. This requires developing nanoparticle models, which is not always straightforward, particularly in the case of nonpure metallic systems. The bulk cut nanoparticle model (BCN-M) computational tool generates Wulff-like models for binary materials with controlled stoichiometry automatically with none or little need for further manipulation from the user. The models are obtained exclusively by introducing the structure of the bulk material, its symmetry, the surface energies of the most representative surfaces, and information about surface termination as input data. The algorithm produces different structural model sets, and the quality of these models is evaluated using different criteria: (i) the deviation from an ideal Wulff shape, (ii) the global coordination of surface metal atoms, and (iii) the polarity of the model. BCN-M has been applied to 15 different materials, leading to a variety of models that cover the most relevant binary ionic structures and symmetries (cubic, tetragonal, hexagonal, and monoclinic). The resulting models can be used for structure analysis of ideal systems as well as their simulation. BCN-M is available as a free web platform (https://bcnm. qf. uab. cat) or as a downloadable utility, and it is expected to be an important tool for the design of future nanomaterials.
Ajuts:	Agencia Estatal de Investigación CTQ2017-89132-P Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323
Nota:	Altres ajuts: the authors gratefully acknowledge financial support from the computational time in the Red Española de Supercomputacion (Projects ́QCM-2018-2-0009, QCM-2018-3-0021, QCM-2019-1-0043 and QS-2019-2-0031).
Drets:	Tots els drets reservats.
Llengua:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Matèria:	Chemical structure ; Ions ; Materials ; Molecular structure ; Nanoparticles
Publicat a:	Journal of physical chemistry. C, Vol. 124, issue 1 (Jan. 2020) , p. 1227-1237, ISSN 1932-7455

DOI: 10.1021/acs.jpcc.9b10506

Postprint 42 p, 10.7 MB

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