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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The conversion among various B4C clusters: A density functional theoretical study
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The conversion among various B4C clusters: A density functional theoretical study

机译：各种B4C集群之间的转换：密度泛函理论研究

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摘要

Geometry optimizations and vibration frequencies of B4C clusters were performed with Becke-3LYP method using 6-31G(d) basis set. We have found 14 stable isomers, and the most stable structure among them is the five-member ring containing two three-member boron rings. We also analyzed these stable isomers in detail, and the results show that the structures containing three-member boron rings are predominant in energy for B4C clusters. In terms of MO and NBO analysis, the three-centered bond and the pi-electron delocalization play an important role in stabilizing the planar five-member rings of these B4C clusters. Our calculations suggest that isomer4 can be converted into isomer7 with only an energy barrier of 0.31 kJ mol(-1) at the B3LYP/6-311G+(3df) level. Although the planar structures of the five-member rings (isomers12-14) can be converted with each other, the conversions of isomer14 to isomer13 and isomer13 to isomer12 have high-energy barriers of 70.99 and 68.51 kJ mol(-1) at the B3LYP/6-31G(d) level, respectively.
机译：使用Becke-3LYP方法并使用6-31G（d）基集对B4C团簇进行几何优化和振动频率。我们发现了14种稳定的异构体，其中最稳定的结构是含有两个三元硼环的五元环。我们还详细分析了这些稳定的异构体，结果表明，含三元硼环的结构在B4C簇的能量中占主导地位。在MO和NBO分析方面，三中心键和π电子离域在稳定这些B4C簇的平面五元环方面起着重要作用。我们的计算表明，在B3LYP / 6-311G +（3df）浓度下，异构体4可以仅以0.31 kJ mol（-1）的能垒转化为异构体7。尽管五元环（异构体12-14）的平面结构可以相互转化，但在B3LYP上，异构体14向异构体13和异构体13向异构体12的转化具有70.99和68.51 kJ mol（-1）的高能垒。 / 6-31G（d）级别。

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