First principles global optimization of metal clusters and nanoalloys
نویسندگان
چکیده
منابع مشابه
A First Principles Study of Cu Clusters
In this communication we study the equilibrium shapes and energetics of Cu clusters of various sizes upto 20 atoms using the Full-Potential Tight Binding Muffin-tin Orbitals Molecular Dynamics. We compare our results with earlier works by physicists and chemists using different methodologies.
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BACKGROUND Structural and magnetic properties of binary Mn-Pt and ternary Fe(1-) (x)Mn(x)Pt nanoparticles in the size range of up to 2.5 nm (561 atoms) have been explored systematically by means of large scale first principles calculations in the framework of density functional theory. For each composition several magnetic and structural configurations have been compared. RESULTS The concentr...
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ژورنال
عنوان ژورنال: Advances in Physics: X
سال: 2018
ISSN: 2374-6149
DOI: 10.1080/23746149.2018.1516514