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采用密度泛函理论方法研究不对称团簇(HFBN_3)_n(n=1-6)的结构和性质.对于n≥2的团簇,B-Nα键易形成,而B-B和Nα-Nα键不存在.讨论了几何参数随团簇尺寸n的变化规律.通过分析团簇平均结合能和二阶差分值,探讨其相对稳定性,发现团簇(HFBN_3)_3比其它团簇更稳定.计算IR谱有四个特征区.研究了团簇的热力学性质随温度T以及团簇尺寸n的变化趋势.室温下,由焓变可知单体1形成多聚体(2、3、4、5、6)在热力学上有利.
The structure and properties of the asymmetric clusters (HFBN_3) _n (n = 1-6) were investigated by using density functional theory. For clusters with n≥2, the B-Nα bonds formed easily and the BB and Nα-Nα bonds did not The relationship between geometric parameters and cluster size n is discussed.The relative stability of the clusters is analyzed by analyzing the average binding energy and the second order difference of the clusters.The results show that the cluster (HFBN_3) _3 is more stable than other clusters, and the IR The spectrum has four characteristic regions.The thermodynamic properties of the clusters are studied with the change of temperature T and cluster size n.The monomer 1 is formed into a multimer by enthalpy change at room temperature (2, 3, 4, 5, 6 ) Is thermodynamically favorable.