Abstract
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the formation of water layers at the surface, and compare them to the observed behaviour reported elsewhere. The high degree of agreement between our simulation and other sources, and the additional information gained from employing this methodology, highlights the oft-overlooked viability of DFTB-based methods for electronic structure calculations of large systems.
Highlights
We have presented the results of performing an SCC-DFTB-MD calculation of an explicitly solvated nanoparticle, which represents the application of an electronic structure method on a likely unprecedented scale, which may be of relevance for the simulation of other emerging nano-phases
Despite the extremely large system size, the simulation behaves well and produces useful data when analysed, such as the formation of water layers at the surface
Properties such as the electronic density of states and adsorption at the surface are reproduced with greater or equal accuracy when compared to the results of Density-Functional Theory (DFT) simulations and experimental measurements
Summary
A DFTB-Based Molecular DynamicsInvestigation of an ExplicitlySolvated Anatase Nanoparticle. Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations
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