理论研究不对称团簇(HFBN_3)_n(n=1-6)的结构和稳定性（英文）

Theoretical investigation of structures and stabilities for asymmetric clusters (HFBN_3)_n(n=1-6)

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.

Density functional theory has been applied to investigate the structures and properties of asymmetric clusters （HFBN3）, （n=1-6）. When n≥2, B-N. bonds form easily, and B-B and N.-N. bonds are not found in the clusters. The geometric parameters of clusters along with cluster size n are discussed. The relative stabilities of asymmetric clusters （HFBNa）n （n=1-6） are analyzed based on the averaged binding energy and second-order difference of energy. It is found that （HFBN3）3 clusters are more stable than other clusters. The calculated IR spectra have four main characteristic regions. Trends in thermo- dynamic properties with temperature T and cluster size n are discussed, respectively. Monomer 1 forms clusters （2, 3, 4, 5 and 6） thermodynamically favorable by the enthalvies at 298.2 K.