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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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Modeling the Functional Network for Spatial Navigation in the Human Brain
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Published on: October 13, 2023

Density functional theory study of BnC clusters.

Chunhui Liu1, Peilin Han, Mingsheng Tang

  • 1Chemistry and Chemical Technology Institute, Xuchang University, Xuchang, Henan, China. chunhui201@yahoo.cn

Rapid Communications in Mass Spectrometry : RCM
|April 15, 2011
PubMed
Summary
This summary is machine-generated.

This study reveals that boron-carbon (B(n)C) clusters favor (n+1)-membered cyclic structures, with stability enhanced by pi-electron delocalization and three-membered boron rings. These findings offer insights into the electronic properties and stability of these clusters.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Boron-carbon clusters are of interest due to their unique electronic and structural properties.
  • Understanding the stability and electronic behavior of these clusters is crucial for potential applications.

Purpose of the Study:

  • To investigate the stable structures and electronic properties of B(n)C clusters (n=3-10).
  • To determine the factors influencing the stability of these boron-carbon clusters.

Main Methods:

  • Density Functional Theory (DFT) calculations using the B3LYP/6-311G** level of theory.
  • Molecular orbital analysis to understand electronic delocalization.
  • Calculation of binding energies and electron detachment/affinity energies.

Main Results:

  • The most stable configurations for B(n)C clusters are (n+1)-membered cyclic structures.
  • Three-membered boron rings contribute to stability, with exceptions for B(7)C and B(9)C.
  • Pi-electron delocalization is identified as a key factor for the stability of cyclic structures.

Conclusions:

  • The study elucidates the structural preferences and electronic stability of B(n)C clusters.
  • Findings highlight the importance of cyclic structures and pi-electron delocalization in boron-carbon cluster stability.
  • Analysis of electron affinities provides insights into their reactivity and electron-accepting capabilities.