【摘要】 采用密度泛函方法B3LYP和二阶微扰方法MP2,在6-311G*基组水平上找到一类硼团簇Bn(n=4~10)亚稳定的准一维链状结构,并且计算其相应的能量,根据计算推测了这种结构的生长趋势.为了考察其稳定性,以B5为例研究了一种稳定结构异构化为准一维链状结构硼团簇的气相反应过程.结果表明:该反应过程为单通道放热反应,放出热量为71.12 kJ.mol-1;反应历经1个过渡态,反应能垒为0.5442 eV.更多还原

【Abstract】 Quasi-one-dimensional chain structures of Bn(n=4～10) are calculated with density functional method(B3LYP/6-311G*) and the second-order MΦller-Plesset method.The growing trend of the boron atom clusters is inferred according to theoretical results.In order to examine the stability of the chain structures,the mechanism of isomeric reaction in gas phase of B5 has been studied by the same method.The results show that the reaction is a single-channel,exothermic one with 71.12 kJ·mol-1 of the heat given,the reaction experiences one transition state,the energy barrier is 0.5442 eV.更多还原