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Density-functional study of small neutral and cationic bismuth clusters Bi(n) and Bi(n) (+)(n=2-24)
1School of Physical Science and Technology, Southwest University, Chongqing 400715, People's Republic of China. yhk10@sina.com.cn
The Journal of Chemical Physics
|March 12, 2008
Summary
This study reveals bismuth cluster structures and stability using density-functional theory. Bismuth clusters exhibit odd-even alternations in stability and semiconductor properties, with unique magnetic behaviors.
Area of Science:
- Computational chemistry
- Materials science
- Condensed matter physics
Background:
- Bismuth (Bi) clusters are of interest due to their unique electronic and structural properties.
- Understanding the behavior of elemental clusters is crucial for developing new materials and understanding fundamental chemical principles.
Purpose of the Study:
- To investigate the structural evolution, relative stability, and magnetic properties of neutral and cationic bismuth clusters (Bi(n), 2 ≤ n ≤ 24).
- To elucidate the electronic characteristics, such as semiconductor or metallic behavior, of small bismuth clusters.
Main Methods:
- Density-functional theory (DFT) calculations were employed.
- Scalar-relativistic pseudopotential and generalized gradient approximation were used for accurate electronic structure calculations.
Main Results:
- Neutral Bi clusters resemble other group-V elemental clusters, with stable units like Bi(4), Bi(6), and Bi(8).
- Strong odd-even alternations in stability were observed for both neutral and cationic clusters.
- Odd-atom clusters possess a magnetic moment of 1 Bohr magneton, while even-atom clusters are non-magnetic.
- Calculated fragmentation patterns align with experimental data, confirming the stability of Bi(4) and Bi(7)+ subclusters.
- Small Bi clusters exhibit semiconductor characteristics rather than metallic properties.
Conclusions:
- Bismuth clusters display size-dependent structural complexity and stability trends.
- The study highlights the importance of considering orbital contributions to reconcile theoretical and experimental magnetic moments.
- The findings suggest potential applications for bismuth clusters in semiconductor-based technologies.
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