Design of Three-Shell Icosahedral Matryoshka Clusters A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd, Mn)

Abstract

We propose a series of icosahedral matryoshka clusters of A@B12@A20 (A = Sn, Pb; B = Mg, Zn, Cd), which possess large HOMO-LUMO gaps (1.29 to 1.54 eV) and low formation energies (0.06 to 0.21 eV/atom). A global minimum search using a genetic algorithm and density functional theory calculations confirms that such onion-like three-shell structures are the ground states for these A21B12 binary clusters. All of these icosahedral matryoshka clusters, including two previously found ones, i.e., [As@Ni12@As20]3- and [Sn@Cu12@Sn20]12-, follow the 108-electron rule, which originates from the high Ih symmetry and consequently the splitting of super atom orbitals of high angular momentum. More interestingly, two magnetic matryoshka clusters, i.e., Sn@Mn12@Sn20 andPb@Mn12@Pb20, are designed, which combine a large magnetic moment of 28 microB, a moderate HOMO-LUMO gap, and weak inter-cluster interaction energy, making them ideal building blocks in novel magnetic materials and devices.

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Document Details

Document Type
Technical Report
Publication Date
Nov 07, 2014
Accession Number
AD1009756

Entities

People

  • Jijun Zhao
  • R. B. King
  • Su Yan
  • Xiaoming Huang
  • Zhongfang Chen

Organizations

  • University of Puerto Rico

Tags

DTIC Thesaurus Topics

  • Angular Momentum
  • Atomic Structure
  • Atoms
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Density Functional Theory
  • Energy Levels
  • Ground State
  • Magnetic Moments
  • Magnetic Properties
  • Materials
  • Materials Science
  • Nanoparticles
  • Transition Metals
  • Two Dimensional

Fields of Study

  • Physics

Readers

  • Plasma Physics.
  • Quantum Chemistry

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  • AI & ML
  • AI & ML - Machine Learning Algorithms
  • Biotechnology
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