Spectrometrics Of Irregularly Coordinated Atoms In Atomic Clusters, Solid Skins And Interfaces

The novel properties of low-dimensional materials and solid skin have made them attracted much attention, because of these properties can hardly be seen from their single atom and bulk. However, fundamental progress in theory is lagged far behind the experimental exploitations for the classical approaches such as medium mechanics and thermodynamics approach encounter some difficulties. Therefore, a model to overcome the limitations encountered in both approaches and to understand their physical origin and predict general trend of material properties with size reduction is highly demanded. Relaxation of bond among under-coordinated atoms at a solid skin and in an atomic cluster, their associated energies and electrons are of importance to the behaviour of material at these atomic sites. Nanomaterials and solid skin are different from the corresponding bulk and single atom owing to the high fraction of under-coordinated atoms and their interaction.In this paper, based on a unique way of thinking and handling on the bond-order-length-strength correlation mechanism and the local bond average approach. Achieve modulation substance ―coordination-bond-electron ‖ by outfield stimulating crystal structural and macroscopic properties. The major progress are summarized as follows:1. We systematically studied surface and defects at low coordination system. We establish atomic coordination rules of core level shift.2. We systematically studied interface, alloy, doping of hetero-coordination system. A combination of bond order–length–strength correlation and density functional theory has established of atomic coordination number, energy shift and component of analytic function.3. Zone-selective photoelectron spectrometric extraction of coordination, bond, electronics and energy information from the X-ray photoelectron spectroscopy.4. We have established atomic coordination number, energy shifts, local bond energy, local bond length, single-atomic binding energy and analytic functions on the relationship between size and temperature.In conclusion, we mainly discuss the influence of atomic coordinations on chemical bonds and establish the theoretical modeling of coordination-chemical bond. The results of density functional theory calculations, photoelectron spectroscopy measurements, as well as theoretical prediction consistently confirm that irregularly coordinated atoms are the primary cause for the unusual physical properties of nanomaterials such as the bond relaxtion, energy shift, polarization, quantum entrapment, etc. Theoretical calculation the bond length dz, bond energy Ez, bond energy density ED, and atomic cohesive energy EC. These quantitative informations are helpful for applying skins and nanoclusters in practical application and designing nanocrystals with desired structures and properties.