钒硼氮层间化合物的电子结构与成键性

Study on electronic structure and bonding character of hBN-V intercalation compound

采用量子化学从头算方法 ,在 6 - 31G 水平上对h -BN进行了几何全优化 ,得到了与实验一致的结构参数 .然后利用优化构型在 3- 2 1G 基组水平上对hBN -V层间化合物的结构单元作了单点计算 .从层间距 ,原子净电荷 ,Mulliken重叠布居的角度 ,分析了这一硼氮层间化合物的电子结构和成键性 ,得到了与石墨层间化合物理论计算相一致的结果 ,并从理论上预测了hBN

Adopting initio calculation, optimized the hBN at geometry structure 6-31G * basis set levels, and single point calculations are also performed for hBN-V From the calculation results, interlayer distances, Mulliken populations, gross atom interactions,employed net atomic charges and frontier orbital energies for discussing electronic structure and bonding character of hBN-V Discussed some results that similar to those calculated for graph intercalation compound, and the possibility of synthesis hBN-V