Journal of Physical Chemistry C
Journal of Physical Chemistry C
5 years ago

Stabilities of Bimetallic Nanoparticles for Chirality-Selective Carbon Nanotube Growth and the Effect of Carbon Interstitials

Stabilities of Bimetallic Nanoparticles for Chirality-Selective Carbon Nanotube Growth and the Effect of Carbon Interstitials
Erik C. Neyts, Charlotte Vets
Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born–Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNTs.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b02880

DOI: 10.1021/acs.jpcc.7b02880

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