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Fullerenes and Coordination Polyhedra versus HalfCubes Embeddings
, 1997
"... A fullerene F n is a 3regular (or cubic) polyhedral carbon molecule for which the n vertices  the carbons atoms  are arranged in 12 pentagons and ( n 2 \Gamma 10) hexagons. Only a finite number of fullerenes are expected to be, up to scale, isometrically embeddable into a hypercube. Looking fo ..."
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A fullerene F n is a 3regular (or cubic) polyhedral carbon molecule for which the n vertices  the carbons atoms  are arranged in 12 pentagons and ( n 2 \Gamma 10) hexagons. Only a finite number of fullerenes are expected to be, up to scale, isometrically embeddable into a hypercube. Looking for the list of such fullerenes, we first check the embeddability of all fullerenes F n for n ! 60 and of all preferable fullerenes C n for n ! 86 and their duals. Then, we consider some infinite families, including fullerenes with icosahedral symmetry, which describe virus capsids, onionlike metallic clusters and geodesic domes. Quasiembeddings and fullerene analogues are considered. We also present some results on chemically relevant polyhedra such as coordination polyhedra and cluster polyhedra. Finally we conjecture that the list of known embeddable fullerenes is complete and present its relevance to the Katsura model for vesicles cells. Contents 1 Introduction and Basic Properties 2 1...
Density functional theory studies . . .
, 2010
"... This Thesis is based on the following papers, which are referred to in the text by their Roman numerals. I performed all the VASP calculations, except for the DFT+D2 calculations in paper VI, as well as the vdWDF calculations. Furthermore, I wrote the manuscripts I, II, III, V, and VI and contribut ..."
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This Thesis is based on the following papers, which are referred to in the text by their Roman numerals. I performed all the VASP calculations, except for the DFT+D2 calculations in paper VI, as well as the vdWDF calculations. Furthermore, I wrote the manuscripts I, II, III, V, and VI and contributed to the writing of manuscript IV. I Catalytic activity of small MgOsupported Au clusters towards CO oxidation: A density functional study
Interplay of weak interactions in the atombyatom condensation of xenon within quantum boxes
"... Condensation processes are of key importance in nature and play a fundamental role in chemistry and physics. Owing to size effects at the nanoscale, it is conceptually desired to experimentally probe the dependence of condensate structure on the number of constituents one by one. Here we present an ..."
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Condensation processes are of key importance in nature and play a fundamental role in chemistry and physics. Owing to size effects at the nanoscale, it is conceptually desired to experimentally probe the dependence of condensate structure on the number of constituents one by one. Here we present an approach to study a condensation process atombyatom with the scanning tunnelling microscope, which provides a direct realspace access with atomic precision to the aggregates formed in atomically defined ‘quantum boxes’. Our analysis reveals the subtle interplay of competing directional and nondirectional interactions in the emergence of structure and provides unprecedented input for the structural comparison with quantum mechanical models. This approach focuses on—but is not limited to—the model case of xenon condensation and goes significantly beyond the wellestablished