Chen, Fuyi and Johnston, Roy L. (2007) Energetic, electronic, and thermal effects on structural properties of Ag-Au nanoalloys. ACS NANO, 2 (1). pp. 165-175.
Full text is not hosted in this archive but may be available via the Official URL, or by requesting a copy from the corresponding author.
Official URL: http://pubs.acs.org/doi/abs/10.1021/nn700226y
Using a genetic algorithm global optimization approach combined with density functional theory calculations, a search has been made for the lowest energies of (AgAu)m nanoalloys with 20−150 atoms (diameters of 1.0–2.0 nm). A total of 31 decahedra, 35 icosahedra, and 2 close-packed motifs are identified in two icosahedral windows and one Marks-decahedral window. These structural motifs have twinned, capped, defective, and distorted atomic packing compared to classical clusters, such as the icosahedron. The magic numbers, atomic ordering, electronic structure, and melting behavior are further studied, and a new poly-nanocrystalline decahedral motif, Ag44Au44, is found to have high structural, electronic, and thermal stability. Our results show that alloying can lead to a remarkable stabilization of local order and provide a comprehensive model for the structures and properties of Ag−Au nanoalloys.
|Uncontrolled Keywords:||global optimization; nanoalloy; size; structure; electronic and thermal stability|
|Subjects:||Material Science > Nanochemistry|
|Deposited On:||28 Jul 2009 16:38|
|Last Modified:||28 Jul 2009 16:38|
Repository Staff Only: item control page