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Published on: April 10, 2018
Comparative study of Ti and Ni clusters from first principles.
1Lawrence Livermore National Laboratory, University of California, Livermore, California 94550, USA.
The Journal of Chemical Physics
|November 6, 2007
Summary
Titanium icosahedral clusters exhibit significant distortion due to surface atom interactions, unlike nickel clusters. This distortion, with shorter bonds, explains experimental data for titanium liquid structure.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Icosahedral clusters are fundamental building blocks in materials science.
- Understanding atomic interactions within clusters is crucial for predicting material properties.
Purpose of the Study:
- To investigate the structural stability of icosahedral clusters of Titanium (Ti) and Nickel (Ni) using first-principles calculations.
- To elucidate the factors influencing atomic distortions in these clusters.
Main Methods:
- First-principles density functional theory (DFT) calculations were employed.
- Analysis focused on interatomic interactions and bond lengths within Ti and Ni icosahedral clusters.
Main Results:
- Significant distortion was observed in Ti icosahedral clusters, attributed to strong surface atom interactions.
- Ni clusters showed no such distortion, indicating different bonding characteristics.
- Distortion intensified in larger Ti clusters (e.g., Ti(13)), leading to shorter bond lengths.
Conclusions:
- The unique distortion of Ti icosahedral clusters, characterized by short bonds, is essential for explaining experimental structure factor data of liquid Ti.
- The findings highlight the distinct electronic and bonding behaviors of Ti and Ni at the nanoscale.
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