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基于从晶体锗确立的多体展开势能函数,本文通过坐标完全优化,发现小的锗原子簇分子(Ge_2—Ge_(14))倾向于形成密堆积结构,表面原子分布以蝶形四元环(D_(2d))为主;常见立方晶体“微观晶体碎片”的分层优化结果表明,在Ge_(15)～Ge_(100)范围内,多数壳层的原子到分子中心的距离均受到压缩,且以畸变的简单立方、面心立方及体心立方较为稳定;在这些畸变密堆积结构中,表面原子向内压缩最为严重,使整个分子趋于球形化.较为开放的金刚石类层状原子簇只有当所含原子数达数百以上时才可能相对更为稳定.
Based on the multi-body developed potential function established from the crystal germanium, we find that the small Ge clusters (Ge2-Ge_ (14)) tend to form a densely packed structure through the complete optimization of the coordinates. The surface atomic distribution is dominated by the butterfly four- D_ (2d)). The results of the hierarchical optimization of “microcrystal fragments” of common cubic crystals show that in the range of Ge_ (15) ~ Ge_ (100), the distances from the centers of atoms to the centers of most shells are compressed, And to the distortion of simple cubic, face-centered cubic and body-centered cubic more stable; in these close-packed dense structure, the most serious inward atom compression, the whole molecule tends to spheroidization.The more open diamond-like layered clusters Only when the number of atoms contained in more than hundreds may be relatively more stable.