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Molecules 2013, 18(7), 8591-8606; doi:10.3390/molecules18078591
Article

Searching for Stable SinCn Clusters: Combination of Stochastic Potential Surface Search and Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations

1,2, 2,*  and 3
1 Air Force Research Laboratory DoD Supercomputer Resource Center, Wright-Patterson Air Force Base, OH 45433, USA 2 Air Force Institute of Technology, Wright-Patterson Air Force Base, OH 45433, USA 3 College of Agriculture, Food Science and Sustainable Systems, Kentucky State University, Frankfort, KY 40601, USA
* Author to whom correspondence should be addressed.
Received: 22 April 2013 / Revised: 11 July 2013 / Accepted: 16 July 2013 / Published: 22 July 2013
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Abstract

To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA). We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each SinCn cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to SinCn (n = 4–12) clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each SinCn cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region.
Keywords: SinCn cluster; stochastic potential surface search; simulated annealing simulation; DFT optimization; carbon/silicon segregation SinCn cluster; stochastic potential surface search; simulated annealing simulation; DFT optimization; carbon/silicon segregation
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Duan, X.F.; Burggraf, L.W.; Huang, L. Searching for Stable SinCn Clusters: Combination of Stochastic Potential Surface Search and Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations. Molecules 2013, 18, 8591-8606.

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