First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure
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Good quality ab initio calcns. (MP2) show that the water adducts of BX3 and CX3+ have totally different structures (X = F-I). While all H2O-BX3 complexes have classical Cs sym. structures with strong B-O bonds and addnl. H-bonding, the heavier CX3+ cations ...
The aim of this thesis is twofold: on the one hand to demonstrate a new method of building magnetic nanostructures at surfaces and on the other hand to present the construction of a new 1K UHV Low Temperature STM aimed at coupling the spatial resolution of ...
A new approach combining electrostatic and covalent bonds was established for the formation of resistant capsules with long-term stability under physiol. conditions. Three kinds of interactions were generated in the same membrane: (1) electrostatic bonds b ...
Extensive molecular dynamics simulation studies of particles interacting via a short-ranged attractive square-well potential arc reported. The calculated loci of constant diffusion coefficient D in the temperature-packing fraction plane show a reentrant be ...
Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...
We model Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces for varying Zr content x. Using a first-principles approach, we calculate Si 2p shifts for a model interface and for cluster models, and establish the validity of a linear dependence of ...
We present a hybrid time-dependent d. functional/mol. mechanics (TDDFT/MM) simulation study on the optical properties of aminocoumarins in gas phase and soln. As solvation is described through a mol. approach, the effects due to the inhomogeneities of the ...
Using a first-principles approach, we investigate nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces by comparing calculated core-level shifts with measured photoemission spectra. Fully relaxed model structures are gen ...
The development of the interfacial bond strength as a function of bonding conditions has been investigated in two representative semicrystalline thermoplastics, isotactic polypropylene and polyamide 12. If one side of the interface is well above the meltin ...
We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...