Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale for a deeper insight into the experimental observations. However, calculations based on density functional theory (DFT) are too costly for realistically large models of magnetite nanoparticles. Classical force field methods are very fast but lack of precision and of the description of electronic effects. Therefore, a cheap and efficient quantum mechanical simulation method with comparable accuracy to DFT is highly desired. Here, a less computationally demanding DFT-based method, i.e., self-consistent charge density functional tight-binding (SCC-DFTB), is adopted to investigate magnetite bulk and low-index (001) surfaces with newly proposed parameters for Fe-O interactions. We report that SCC-DFTB with on-site Coulomb correction provides results in quantitatively comparable agreement with those obtained by DFT + U and hybrid functional methods. Therefore, SCC-DFTB is valued as an efficient and reliable method for the description magnetite. This assessment will promote SCC-DFTB computational studies on magnetite-based nanostructures that attract increasing attention for medical applications.

Liu, H., Seifert, G., & Di Valentin, C. (2019). An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT. THE JOURNAL OF CHEMICAL PHYSICS, 150(9) [10.1063/1.5085190].

An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

Liu H.
Primo
Membro del Collaboration Group
;
Di Valentin C.
Ultimo
Membro del Collaboration Group
2019

Abstract

Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale for a deeper insight into the experimental observations. However, calculations based on density functional theory (DFT) are too costly for realistically large models of magnetite nanoparticles. Classical force field methods are very fast but lack of precision and of the description of electronic effects. Therefore, a cheap and efficient quantum mechanical simulation method with comparable accuracy to DFT is highly desired. Here, a less computationally demanding DFT-based method, i.e., self-consistent charge density functional tight-binding (SCC-DFTB), is adopted to investigate magnetite bulk and low-index (001) surfaces with newly proposed parameters for Fe-O interactions. We report that SCC-DFTB with on-site Coulomb correction provides results in quantitatively comparable agreement with those obtained by DFT + U and hybrid functional methods. Therefore, SCC-DFTB is valued as an efficient and reliable method for the description magnetite. This assessment will promote SCC-DFTB computational studies on magnetite-based nanostructures that attract increasing attention for medical applications.
Si
Articolo in rivista - Articolo scientifico
Scientifica
Magnetic materials, Hybrid density functional calculations, Nanomaterials, Density-functional tight-binding, Transition metal oxides, Density functional theory, Quantum mechanical calculations, Nanoparticles
English
Liu, H., Seifert, G., & Di Valentin, C. (2019). An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT. THE JOURNAL OF CHEMICAL PHYSICS, 150(9) [10.1063/1.5085190].
Liu, H; Seifert, G; Di Valentin, C
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/263337
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