【摘要】 本文用量子化学从头算方法 ,在 6 -31G 基组水平上对h -BN -Cu进行了几何全优化 ,得到了与实验一致的结构参数 .然后利用优化几何 ,在 3-2 1G 基组水平上对h-BN -Cu夹层化合物的结构单元作了单点计算 .从层间距 ,原子净电荷 ,稳定化能 ,Mulliken重叠布居的角度定量分析了h -BN -Cu夹层化合物的结构特点 ,结果表明h -BN -Cu夹层化合物中Cu与h -BN间键合很弱 ,在外界作用下Cu很容易离去 ,这与实验结果吻合更多还原

【Abstract】 Ab-initio calculations are carried out for the copper-boron nitride unit based on 3-21g *set.The calculated results of distance between h-BN layers,reaction energies,net atoms charges and Mulliken populations suggested that the bonds between copper and h-BN are very week,and the conclusions are in consistence with experimental results.更多还原