Searching for stable Si(n)C(n) clusters: combination of stochastic potential surface search and pseudopotential plane-wave Car-Parinello simulated annealing simulations.
Searching for stable Si(n)C(n) clusters: combination of stochastic potential surface search and pseudopotential plane-wave Car-Parinello simulated annealing simulations.
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DOI：
10.3390/molecules18078591
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发表时间：
2013-07-22
期刊：
影响因子：
--
通讯作者：
Huang L
中科院分区：
文献类型：
--
作者：
Duan XF;Burggraf LW;Huang L
为了从数百到数千种异构体中寻找低能的SinCn结构，我们开发了一种结合随机势表面搜索和伪势平面波密度泛函数理论Car-Parinello分子动力学模拟退火（PSPW-CPMD-SA）的一般方法来寻找稳定的异构体结构。我们改进了Sunders随机搜索方法，生成随机簇结构作为种子结构用于PSPW-CPMD-SA模拟。该方法确保每个SA模拟采样不同的势表面区域，以找到区域最小结构。通过在高性能计算机上对这种自动化的并行过程进行迭代，我们为每个SinCn集群定位了数百到1000多个稳定的异构体。其中，利用B3LYP/cc-pVTZ方法对5 ~ 10个能量最低的异构体进行了进一步优化。我们将这种方法应用于SinCn （n = 4-12）簇，发现了能量最低的结构，大多数是以前没有报道过的。通过分析各SinCn簇低能结构的成键模式，我们观察到当n较小时，Si在碳偏析的外围以单原子或簇的形式与不饱和键连接，而当n较大时，硅网络跨越碳偏析区域。
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.
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