论文标题
SI上有2-D Honeycomb表面重建的新家族的证据（111）
Evidence for a New Family of 2-D Honeycomb Surface Reconstructions on Si(111)
论文作者
论文摘要
讨论了SI111上新型的硅状重建表面家族，这似乎是众所周知的表面重建家族的多晶型物，最佳地表现为7x7表面。讨论了一些实验特征，这导致了这一新结论，最近确定的密度功能理论的几个局限性也可能限制其预测此类2-D表面结构的能力。来自几个扫描隧道光谱研究的表面状态电荷密度的原子位置为这种新结构提供了基础，这是由以前的几个测量所支持的。新结构似乎有利于具有DELACALIGED 2-D状态的故障超级细胞蜂窝基序，可实现更大的SP2特征。该顶层具有不寻常的周期性轨道结构，它也与末端散装“悬挂键”相互互动，以创建2-D PI键合结构。这种新的多态性结构解析了7x7表面的许多长期悖论，而其异常粘结和结构可能有助于更好地理解某些有机硅，以及在111个表面上其他2D阶段的行为。
A new silicene-like family of reconstructed surfaces on Si111 are discussed which appears to be a polymorph to the well know family of surface reconstructions best epitomized by the 7x7 surface. Several experimental features are discussed which lead to this new conclusion, as are several recently established limitations of density functional theory that may currently limit its ability to predict such 2-D surface structures. The atomic locations of the surface state charge densities from several Scanning Tunneling Spectroscopy studies provide the basis for this new structure which is supported by several previous measurements. The new structure appears to favor a faulted supercell honeycomb motif having a delocalized 2-D state that enables greater sp2 character. This top layer has an unusual periodic pi-orbital structure that also interdigitates with the terminal bulk 'dangling bonds' to create a 2-D pi-bonded structure. This new polymorphic structure resolves many long standing paradoxes of the 7x7 surface while its unusual bonding and structure may help better understand some silicenes as well as the behavior of other 2-D phases on 111 surfaces.
