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为了寻求制备BN材料的单一源前驱体,用密度泛函理论DFT方法计算研究不对称簇合物(CH3 BrBN3)n(n=1-6)的几何构型、相对稳定性和热力学性质.当n≥2时,B原子和Na原子容易成键,形成环状结构.通过计算分析体系的二阶差分能量而判断其相对穗定性.分析温度对体系热力学函数的影响,由焓变可知,室温下由单体形成稳定的多聚体(CH3BrBN3)n3n=2-6)在热力学上有利.同时,探讨了簇合物尺寸大小对结构和性质的影响.这些结果将有助于设计和合成其它不对称叠氮硼类簇合物.“,”For purpose of seeking the single-source precursors(SSP)to prepare BN material,the structural,relative stable,and thermodynamic properties of asymmetric clusters(CH3BrBN3)n(n=1-6)are performed by density functional theory(DFT).The growth behavior indicates that the cyclic structures form easily with a B at-om and a Nα atom binding together when n≥2.The relative stabilities are discussed by analyzing the second-order energy difference.The thermodynamic properties of the oligomerizations at different temperatures T are ana-lyzed,and the oligomerizations are thermodynamically favorable based on enthalpies at room temperature.In ad-dition,the influence of cluster size n on the structure and properties is discussed.These results are helpful to de-sign and synthesize other asymmetric boron azide clusters.