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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Density-functional global optimization of (La2O3)n clusters.

Xun-Lei Ding1, Zi-Yu Li, Jing-Heng Meng

  • 1Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, People's Republic of China. dingxl@iccas.ac.cn

The Journal of Chemical Physics
|December 13, 2012
PubMed
Summary
This summary is machine-generated.

Theoretical calculations reveal the stable La(6)O(9) cluster, featuring a highly symmetric structure with a six-coordinated central oxygen atom. This finding offers insights into lanthanum oxide cluster stability and electronic properties.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Lanthanum oxide (La2O3) is a crucial material in various technological applications.
  • Understanding the structure-property relationships of small lanthanum oxide clusters is essential for designing advanced materials.
  • Previous studies on stoichiometric (La2O3)n clusters have been limited.

Purpose of the Study:

  • To systematically investigate the structures of stoichiometric (La2O3)n clusters (n=1-6).
  • To determine the global minimum energy structures and assess the stability of these clusters.
  • To analyze the electronic properties, including molecular orbital energies and ionization potentials.

Main Methods:

  • Global structure optimization using a genetic algorithm.
  • Density Functional Theory (DFT) calculations to determine ground-state structures and energies.
  • Analysis of binding energies, highest occupied/lowest unoccupied molecular orbital (HOMO/LUMO) energies, and vertical ionization energies.

Main Results:

  • The ground state structure for the La6O9 cluster was identified as highly symmetric (Oh point group).
  • The central oxygen atom in La6O9 exhibits a coordination number of six, mirroring bulk La2O3.
  • La6O9 demonstrates significant stability compared to other studied clusters, with detailed electronic properties provided.

Conclusions:

  • The La6O9 cluster represents a stable, highly symmetric structure with implications for bulk lanthanum oxide.
  • The study provides valuable data on the electronic structure and stability of small lanthanum oxide clusters.
  • These findings contribute to a fundamental understanding of lanthanum oxide cluster behavior and potential applications.