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Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

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Synthesis of Bimetallic Pt/Sn-based Nanoparticles in Ionic Liquids

Synthesis of Bimetallic Pt/Sn-based Nanoparticles in Ionic Liquids

Published on: August 23, 2018

Bimetallic cages.

René Fournier¹, Sabeen Afzal-Hussain

¹Department of Chemistry, York University, Toronto M3J 1P3, Canada.

The Journal of Chemical Physics

|February 15, 2013

Summary

This summary is machine-generated.

Density functional theory reveals novel cage clusters of metal alloys. These structures, formed by specific group combinations, can encapsulate dopant atoms, advancing materials science.

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Area of Science:

Computational materials science
Quantum chemistry
Solid-state physics

Background:

Investigating the structure and properties of small metal clusters is crucial for understanding material behavior at the nanoscale.
Electronic shell closing criteria guide the selection of stable atomic configurations in clusters.
Gold is known for its propensity to form cage structures, but exploring other metal combinations is essential.

Purpose of the Study:

To explore the global minimum structures of 39 binary metal clusters (A(x)B(y)) using density functional theory.
To identify potential cage structures capable of encapsulating dopant atoms.
To determine the elemental compositions most likely to yield cage cluster formation.

Main Methods:

Density functional theory (DFT) calculations were employed to determine cluster energies.
An unbiased global minimum search was performed using taboo search in descriptor space.
Cluster stability was assessed based on electronic shell closing criteria.

Main Results:

Eight out of 39 investigated clusters were identified as global minima with cage-like structures.
These novel cage structures were found even without the inclusion of gold.
The identified cages are suitable for accommodating dopant atoms with radii between 0.7 Å and 1.2 Å.

Conclusions:

Specific binary metal combinations, particularly those involving group 11 elements alloyed with group 2, 12, or 13 elements, favor the formation of cage clusters.
The findings expand the known range of materials capable of forming encapsulating cage structures.
This research provides a pathway for designing novel nanoclusters for applications in catalysis, drug delivery, or other fields requiring atom encapsulation.