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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Density functional theory study on structure and stability of BeBn+ clusters
Chunhui Liu1, Hongyan Si1, Peilin Han1
1School of Chemistry and Chemical Engineering, Xuchang University of China, No. 88 Bayi Road, Xuchang, Henan Province, 461000, P.R. China.
Rapid Communications in Mass Spectrometry : RCM
|April 14, 2017
Summary
Theoretical studies reveal the structure and stability of beryllium-doped boron clusters (BeBn+). Results show planar structures and an odd-even alternation in stability, aiding in understanding cluster formation mechanisms.
Area of Science:
- Materials Science
- Computational Chemistry
- Quantum Chemistry
Background:
- Boride compounds exhibit promising optoelectronic properties, including high-temperature resistance, corrosion resistance, and antioxidant capabilities.
- Understanding the formation mechanisms of alkali and alkaline earth metal-doped boron clusters is crucial for their application.
Purpose of the Study:
- To conduct a theoretical investigation of beryllium-doped boron clusters (BeBn+, n=1-8).
- To determine the geometries and electronic properties of these clusters.
- To elucidate their stability and formation mechanisms.
Main Methods:
- Geometrical structures were optimized using the B3LYP/6-311+G(d) level.
- Harmonic vibration frequencies were calculated to assess stability and zero-point energy.
- Single-point energies were computed at the CCSD(T)/aug-cc-pVDZ level.
- Average binding energy, fragmentation energy, and second-order difference of total energy were used to evaluate relative stability.
Main Results:
- Most BeBn+ clusters adopt planar structures with boron atoms forming a ring and beryllium atoms on the periphery.
- Fragmentation energy and second-order difference of total energy indicate a distinct odd-even alternation in stability as 'n' increases.
- Local stability maxima were observed for clusters with an odd number of boron atoms.
Conclusions:
- A systematic theoretical study of BeBn+ clusters (n=1-8) has been performed.
- The findings offer valuable insights into the formation mechanisms and stability of these clusters.
- The results provide guidance for the exploration of larger beryllium-doped boron clusters.
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