摘要
本文提出了一个由LEED能带理论计算所确定的金刚石(lll)1×1表面的类石墨一类衬底结构模型,发现最外的碳原子向内弛豫0.05±0.01A,第一双层空间距d_1=0.498±0.006A(收缩3.3％±0.006A),两个双层之间的空间距d_2=1.43±O.01A(收缩7.4％±0.01),第二双层空间距d_3=0.56±O.01A(膨脓8.7％±0.01A)。并用大π键理论说明了金刚石(lll)
In this papar, a graphite-like and bulk-like structure model of the diamond (111)1×1 surface determind from bond theory calculation of LEED are presented. we found an inward relaxation of the outermost carbon atoms are 0.05±0.01A, and the first double layer spacing distance d1 = 0.498 ± 0.006A (contracted 3.3% ±0.006A ), the between of two double layer spacing distance d2=1.43±0.01A (contracted 7.4% ± 0 .01 A), and the second double layey spacing distance d3 =0.56±0.01A (expanded 8.7%±0.01A). The relaxation mechanism of the diamond (111)1×1 surface explained by thetheory of biger π-bond
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1992年第2期2265-2274,共10页
Journal of Atomic and Molecular Physics
