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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, Si_nB~q with n-1-10 and q =-1, 0, +1
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Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, Si_nB~q with n-1-10 and q =-1, 0, +1

机译：硼掺杂的硅团簇Si_nB〜q的n-1-10和q = -1、0，+ 1的热化学参数和生长机理

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摘要

A systematic investigation of the boron-doped silicon clusters Si?B with n ranging from 1 to 10 in the neutral, anionic, and cationic states is performed using quantum chemical calculations. Lowest-energy minima of the clusters considered are identified on the basis of the B3LYP, G4, and CCSD(T) energies. Total atomization energies and thermochemical properties such as ionization energy, electron affinity, and dissociation energies are obtained using the high accuracy G4 (B3LYP-MP4-CCSD(T)) and CCSD(T)/CBS (complete basis set up to n = 4) methods. Theoretical heats of formation are close to each other and used to assess the available experimental values. The growth mechanism for boron-doped silicon clusters Si_nB with n = 1-10 emerges as follows: (i) each Si_nB cluster is formed by adding one excess Si-atom into the smaller sized Si_(n-1)B, rather than by adding B into Si_n, (ii) a competition between the exposed (exohedral) and enclosed (endohedral) structures occurs at the size Si8B where both structures become close in energy, and (iii) the larger size clusters Si9B and Si_(10)B exhibit endohedral structures where the B-impurity is located at the center of the corresponding Si_n cages. The species Si9B , Si9B, and Si_(10)B~+ are identified as enhanced stability systems with larger average binding energies and embedded energies. The higher stability of the closed shells Si9B~-and Si_(10)B~+ can be rationalized in terms of the jellium electron shell model and spherical aromaticity.
机译：使用量子化学计算系统地研究了在中性，阴离子和阳离子状态下n范围为1至10的硼掺杂的硅团簇Si？B。根据B3LYP，G4和CCSD（T）能量确定所考虑簇的最低能量最小值。使用高精度G4（B3LYP-MP4-CCSD（T））和CCSD（T）/ CBS（完整基础设置为n = 4）获得总雾化能和热化学性质（例如电离能，电子亲和力和离解能） ） 方法。形成的理论热彼此接近，并用于评估可用的实验值。 n = 1-10的硼掺杂硅团簇Si_nB的生长机理如下：（i）每个Si_nB团簇是通过向一个较小尺寸的Si_（n-1）B中添加一个多余的Si原子而形成的，而不是通过将B添加到Si_n中，（ii）暴露（外面）结构和封闭（内面）结构之间的竞争发生在尺寸Si8B上，其中两个结构的能量都接近，（iii）较大尺寸的簇Si9B和Si_（10）B展示出内膜结构，其中B杂质位于相应的Si_n笼的中心。物种Si9B，Si9B和Si_（10）B〜+被确定为具有更大的平均结合能和嵌入能的增强的稳定性系统。封闭壳Si9B〜-和Si_（10）B〜+的较高稳定性可以通过电子壳模型和球形芳香性来合理化。

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