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Related Concept Videos

Molecular Shapes01:18

Molecular Shapes

Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
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Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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Metallic Solids02:37

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
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VSEPR Theory and the Basic Shapes

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Vesicular Tubular Clusters01:45

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After budding out from the ER membrane, some COPII vesicles lose their coat and fuse with one another to form larger vesicles and interconnected tubules called vesicular tubular clusters or VTCs. These clusters constitute a compartment at the ER-Golgi interface known as ERGIC (Endoplasmic Reticulum Golgi Intermediate Compartment). The ERGIC is a mobile membrane-bound cargo transport system that sorts proteins secreted from ER and delivers them to the Golgi.
With the help of motor proteins such...
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...

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Related Experiment Video

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Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

The structure and properties of small Pd clusters.

José Rogan1, Griselda García, Max Ramírez

  • 1Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 1, Chile.

Nanotechnology
|August 10, 2011
PubMed
Summary

Investigating palladium (Pd) clusters reveals that minimal energy structures, particularly for N>14, often possess low symmetry, challenging predictions from phenomenological potentials and density functional theory (DFT) methods.

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Published on: November 5, 2018

Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Condensed matter physics

Background:

  • Understanding the structural and magnetic properties of free-standing metal clusters is crucial for catalysis and nanomaterials.
  • Predicting the ground-state structure of small clusters is computationally challenging due to the vast configuration space.

Purpose of the Study:

  • To determine the zero-temperature minimal energy structures, characteristics, and magnetic configurations of small free-standing palladium (Pd) clusters (14≤N≤21).
  • To compare the efficacy of five different phenomenological many-body potentials against density functional theory (DFT) for predicting cluster properties.
  • To identify potential discrepancies in symmetry and energy predictions between theoretical potentials and DFT.

Main Methods:

  • Utilized a genetic algorithm search combined with five distinct phenomenological many-body potentials to explore cluster structures.
  • Refined the identified low-energy structures using various density functional theory (DFT) techniques.
  • Analyzed and compared the agreement and differences between potential-based and DFT-derived results for cluster energies and symmetries.

Main Results:

  • Phenomenological potentials approximate minimal energies for larger clusters but often fail to predict the correct symmetry groups for Pd clusters with N>14.
  • Minimal energy configurations were found not to correlate strictly with high symmetry; several low-symmetry structures exhibited lower energies than their symmetric counterparts.
  • Identified previously overlooked low-symmetry configurations as having lower energies than more symmetric arrangements for certain cluster sizes.

Conclusions:

  • Phenomenological potentials provide a useful starting point but require DFT refinement for accurate structural and symmetry predictions in Pd clusters.
  • The assumption that minimal energy structures must possess high symmetry is challenged; low-symmetry configurations can be energetically favorable.
  • This study highlights the importance of exploring a broader range of symmetries, including low-symmetry arrangements, when predicting the ground-state structures of metal clusters.