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Structural Isomerism02:34

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Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
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Isomers are molecules with the same molecular formula but different structural arrangements. Isomers can be further classified into constitutional isomers and stereoisomers. Constitutional isomers differ in the connectivity of their constituent atoms. For example, 2-butanol and diethyl ether are constitutional isomers, as they have the same chemical formula, C4H10O, but differ in the connectivity of the carbon and oxygen atoms. Constitutional isomers have different physical and chemical...
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Alkenes like 1-butene and 2-butene exhibit constitutional isomerism, as they differ in the position of the double bond. Further, 2-butene exhibits stereoisomerism and exists as two distinct compounds differing in spatial arrangement.
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A rigid body is said to be in dynamic equilibrium when both its linear and angular acceleration are zero, relative to an inertial frame of reference. This means that a body in equilibrium can be moving, but only when its linear and angular velocities are constant. A rigid body is said to be in static equilibrium when it is at rest in the selected frame of reference. The distinction between static equilibrium (e.g., a state of rest) and dynamic equilibrium (e.g, a state of uniform motion) is...
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Static equilibrium is a special case in mechanics that is very important in everyday life. It occurs when the net force and the net torque on an object or system are both zero. This means that both the linear and angular accelerations are zero. Thus, the object is at rest, or its center of mass is moving at a constant velocity. However, this does not mean that no forces are acting on the object within the system. In fact, there are very few scenarios on Earth in which no forces are acting upon...
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Static and dynamical isomerization of Cu38 cluster.

Chuanchuan Zhang1, Haiming Duan2, Xin Lv1

  • 1College of Physics Science and Technology Xinjiang University, Urumqi, 830046, People's Republic of China.

Scientific Reports
|May 22, 2019
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The study identifies two stable structures for copper-38 clusters: an icosahedron (IMI) and an octahedron (OH). The IMI is semiconducting, while the OH is metallic, aligning with experimental data.

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Area of Science:

  • Computational materials science
  • Cluster physics
  • Quantum chemistry

Background:

  • Understanding the structure-property relationships of metal clusters is crucial for catalysis and materials design.
  • Copper clusters (Cu38) exhibit unique electronic and geometric properties that are sensitive to their atomic arrangement.

Purpose of the Study:

  • To determine the lowest-energy structures and electronic properties of the Cu38 cluster.
  • To investigate the dynamical behavior and isomerization pathways of Cu38 clusters.

Main Methods:

  • Density-functional theory (DFT) calculations.
  • Genetic algorithm (GA) combined with a many-body semi-empirical interatomic potential.
  • Molecular dynamics (MD) annealing simulations.

Main Results:

  • Identified two energetically degenerate lowest-energy structures: an incomplete Mackay icosahedron (IMI) and a face-centered cubic truncated octahedron (OH).
  • The IMI exhibits a semiconductor-like electronic structure with a 0.356 eV energy gap, while the OH is metallic.
  • Dynamical isomerization between OH-like and IMI-like structures dominates the pre-melting stage.

Conclusions:

  • The distinct electronic properties (semiconductor vs. metallic) of the degenerate Cu38 isomers are key to understanding their behavior.
  • The findings align well with experimental observations from ultraviolet photoelectron spectroscopy (UPS).
  • Dynamical isomerization plays a significant role in the thermal behavior of Cu38 clusters.