Abstract
Using the Sutton-Chen potential, Molecular Dynamics simulations were done of Ag and Cu bulk and nanocrystals and the vacancy formation energy, migration energy, and diffusion activation energy were calculated. Values for Cu compared very well with literature, and Ag less so. The migration energy along a diffusion path was studied for different low index surface orientations. Using the mixed form of the potential for bimetallic interactions with a slight adjustment, the interactions between Ag and Cu were also simulated. Migration energy depth profiles along with segregation energies at different depths were studied. Surface segregation of Ag in Cu was successfully simulated and the calculated segregation values of a Ag atom in Cu compared well to literature values.
Highlights
Research in nanoparticles has taken off, advancing fields in cancer treatment,[1] fuel catalysis,[2,3] and many more.[4,5] Nanocubes have a range of important applications
The vacancy formation energy Ev in these crystals can be approximated by extracting an adatom from deep within the crystal as shown in Fig. 2 (b), and placing the extracted adatom on the surface of the crystal (Fig. 2 (c)), representing the initial and final energy states of the natural process in Fig. 2 (a), to derive the energy difference caused by the vacancy formation
Statistical analysis indicated that the Quantum Sutton Chen (QSC) parameters gave the overall closest approximation when compared to values for both metals obtained in literature
Summary
Research in nanoparticles has taken off, advancing fields in cancer treatment,[1] fuel catalysis,[2,3] and many more.[4,5] Nanocubes have a range of important applications. They are uniquely suited as building blocks in self-assembling structures.[6,7] Nanocubes form large-scale regular lattices, and the shape of the final assembled structures can be controlled by application of hydrophilic and hydrophobic monolayers to the six faces. Nanocubes provide information-rich characteristic hotspots for Raman scattering. These functions give shape controlled nanocystals sensing applications as well
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