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J. E. Demuth

Publications and source records attributed to J. E. Demuth.

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Evidence for a New Family of 2-D Honeycomb Surface Reconstructions on Si(111)

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.

cond-mat.mtrl-sci

Evidence for 2-D pi-bonded Surface Reconstructions on Si(111)

A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom resolved spectroscopic imaging, including the 'forgotten' surface state at ~ -0.4 eV, shows features that are consistent with well studied 2-D silicenes. The bonding in this new structure as well as its physical nature are fundamentally different from the covalent surface bonding that is widely accepted. From its structural characteristics, this polymorph arises from significant sp2-sp3 hybridization in the top layer that creates a 'faulted' honeycomb motif of Si atoms. This top layer has an unusual periodic p-orbital structure that can inter-digitate with the terminal bulk 'dangling bonds' to create a 2-D pi-bonded structure. This unusual bonding and new structure is important in understanding the nature of 2-D silicenes and 1-D honeycomb structures, as well as the conversion of the 1-D pi-bonded chains of the 2x1 structure to the 2-D pi-bonded 5x5 or 7x7 structures. Such extended pi-bonded structures can lead to non-covalent dispersion interactions that have not been accurately included in previous semiconductor surface calculations.

cond-mat.mtrl-sci