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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 ..."
Abstract

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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...
Waals interactions
"... 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