Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1074, Issue -, Pages 185-193Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2015.10.022
Keywords
SixGey alloy cluster; Lowest-energy stable structure; Electronic properties; DFTB-GAs; Mulliken gross population
Categories
Funding
- National Basic Research Program of China [2011CB606403]
- Fundamental Research Funds for the Central Universities [N140504001]
- National Natural Science Foundation of China [51171044]
- Natural Science Foundation of Liaoning Province in China [2015020207]
Ask authors/readers for more resources
The structural, energetic, and electronic properties of small-sized SixGey (x + y = 2-8) alloy clusters are studied by using the Density Functional Tight Binding (DFTB) method combined with unbiased structure optimization using a genetic algorithms (GAS) method. The results demonstrate a strong dependence of all properties not only on cluster size but also on cluster composition. In general, the Si atoms prefer to be closer to the center of the cluster (defined as the arithmetic average of all nuclear positions), whereas the Ge atoms are further away from the center. Although it in general is difficult to identify particularly stable clusters containing more than one element, some SixGey clusters are found to be more stable. According to the Mulliken gross populations, an electron transfer from the Ge atoms to the Si atoms is observed, especially for the atoms most far from the center. (C) 2015 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available