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Comparison of the Growth Patterns of Sinand GenClusters (n= 25−33).
- Source :
-
Journal of Physical Chemistry A . Jun2008, Vol. 112 Issue 26, p5815-5823. 9p. - Publication Year :
- 2008
-
Abstract
- We performed an unbiased search for low-energy structures of medium-sized neutral Si nand Ge nclusters ( n= 25−33) using a genetic algorithm (GA) coupled with tight-binding interatomic potentials. Structural candidates obtained from our GA search were further optimized by first-principles calculations using density functional theory (DFT). Our approach reproduces well the lowest-energy structures of Si nand Ge nclusters of n= 25−29 compared to previous studies, showing the accuracy and reliability of our approach. In the present study, we pay more attention to determine low-lying isomers of Si nand Ge n( n= 29−33) and study the growth patterns of these clusters. The B3LYP calculations suggest that the growth pattern of Si n( n= 25−33) clusters undergoes a transition from prolate to cage at n= 31, while this transition appears at n= 26 from the PBE-calculated results. In the size range of 25−33, the corresponding Ge nclusters hold the prolate growth pattern. The relative stabilities and different structural motifs of Si nand Ge n( n= 25−33) clusters were studied, and the changes of small cluster structures, when acting as building blocks of large clusters, were also discussed. [ABSTRACT FROM AUTHOR]
- Subjects :
- *FORCE & energy
*GENETIC algorithms
*DENSITY functionals
*RESEARCH
Subjects
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 112
- Issue :
- 26
- Database :
- Academic Search Index
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- 33200554
- Full Text :
- https://doi.org/10.1021/jp710937m