Abstract: The electronic quenching energy arising from the splitting of the diamond Si into two half-infinite systems each with an ideal (111) surface is calculated using semiempirical tight-binding (SETB) method. In spite of the different sets of band structure parameters in the two independent SETB models employed, they reach the same conclusion which can be considered a test of the recently proposed bond-responsive relaxation model by us.

Key words: tight-binding, bond, binding energy

摘要： 在绝热近似下利用两种独立的紧束缚模型计算了Si单晶(金刚石结构)沿其自然解理面(111)面解理所需的能量。结果表明，单位1×1面积所需的解理能正好等于晶体中Si原子之间紧束缚键能的一半。这一结果验证了本文作者最近提出的键应弛豫模型。

关键词: 紧束缚, 键, 结合能