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Article
Structural Evolution of Medium-Sized Phosphorus Clusters (P20–P36) from Ab Initio Global Search
The ground state configurations of phosphorus clusters, Pn (n = 20–36), were investigated by using the comprehensive genetic algorithm combined with the first-principles calculation method. The medium sized phosp...
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Article
Atomic Structures and Electronic Properties of Large-Sized GeN Clusters (N = 45, 50, 55, 60, 65, 70) by First-Principles Global Search
A two-step unbiased global search was performed to explore the lowest-energy structures of large GeN clusters with N = 45–70 atoms. It has been revealed that the most stable structures for these large-sized Ge cl...
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Article
Magnetic Anisotropy of Small Irn Clusters (n = 2–5)
We employ a noncollinear implementation of density functional theory (DFT) including spin–orbit coupling (SOC) interaction to calculate the magnetic properties of Irn (n = 2–5) clusters. The impact of the magneti...