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  1. No Access

    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...

    Linwei Sai, **aoming Huang, **aoqing Liang, Xue Wu, Ruili Shi… in Journal of Cluster Science (2020)

  2. No Access

    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...

    Di Wu, Ruili Shi, Qiuying Du, Xue Wu, **aoqing Liang… in Journal of Cluster Science (2019)

  3. No Access

    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...

    **aoqing Liang, Xue Wu, **aoming Huang, Yan Su, Jun Hu… in Journal of Cluster Science (2016)