Silicon surfaces cluster model

The ultrahigh vacuum STM was used to investigate the addition of the 2,2,6,6-tetramethyI-l-piperidinyloxy (TEMPO) radical to the dangling bond of Si(l 0 0)-2 X 1 surface. ° ° The TEMPO can bond with a single dangling bond to form stable Si-O coupling products, in contrast to the thermal decomposition of TEMPO-silicon compounds. Semiempiiical and DFT calculations of TEMPO bound to a three-dimer silicon cluster model yielded... 

Figure 5.15. Density functional theory study of the reaction of 1,3-butadiene with the Si(100)—2 x 1 surface, modeled using a nine silicon atom cluster and examining two possible products the product of the Diels-Alder cycloaddition, and the product of the [2 + 2] cycloaddition [237,238].

In this paper, we only focus on the properties of hydrogen-terminated silicon clusters and the surface reconstructions are ignored. All the cluster models, we used in the present work, were cut out of crystalline silicon and the surfaces were terminated with hydrogen atoms. 

Si atoms representing the dimer structure, four second layer silicon atoms, two third layer silicon atoms, and one fourth layer silicon atom. Although this cluster can be used to simulate the bulk feature of sihcon, the one dimer cluster does not describe the surface reaction adequately [17]. In order to adequately describe the surface at low computational cost, we adopt the three dimer cluster model S121H20. As the energy gain per dimer for the three-dimer cluster is between 0.15-0.20eV and in agreement with the slab results to... 

Fig. 15. Illustrations of modified HK adsorption models, (a) Geometric representation slit pore filled with adsorbate [110]. (b) Two-stage HK mesopore isotherm model [114] in which capillary condensation (1) to the filled state (2) is preceded by a wetting transition (3) from an empty state (4) to an intermediate condition characterized by film growth on the pore walls (5). (Reproduced with permission from S. Ramalingam, E. S. Aydil, and D. Maroudas. Molecular dynamics study of the interactions of small thermal and energetic silicon clusters with crystalline and amorphous silicon surfaces. Journal of Vacuum Science and Technology B, 2000 19 634-644. Copyright 2001, AVS.)...

DiLabio GA, Wolkow RA, Johnson ER (2005) Efficient silicon surface and cluster modeling using quantum capping potentials. J Chem Phys 122 5... 

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