Pentagonal tiling with buckybowls: pentamethylcorannulene on Cu(111).

Direct methods determination of the Si(111)-(6×6)Au surface structure

The atomic structure of the Au 6×6 on Si(111) phase has been determined using direct methods and surface X-ray diffraction data. This surface structure is very complicated, with 14 independent gold atoms, relaxations in 24 independent silicon sites and three partially occupied gold sites. In one sense the structure can be described as microdomains of the parent E3×E3 Au on Si(111) structure. A ...

Au 6× 6 ON Si(111): EVIDENCE FOR A 2D PSEUDOGLASS

The atomic structure of the Au 6 × 6 on Si(111) phase has been determined using direct methods and surface X-ray diffraction data. This surface structure is very complicated, with 14 independent gold atoms, relaxations in 24 independent silicon sites and three partially occupied gold sites. In one sense the structure can be described as microdomains of the parent √ 3× √ 3 Au on Si(111) structur...

Systematic Study of Convex Pentagonal Tilings, I: Case of Convex Pentagons with Four Equal-length Edges

At the beginning of the series of papers we present systematic approach to exhaust the convex pentagonal tiles of edge-to-edge (EE) tilings. Our procedure is to solve the problem systematically step by step by restricting the candidates to some class. The first task is to classify both of convex pentagons and pentagonal tiling patterns. The classification of the latter is based on the analysis ...

Dimer saddle point searches to determine the reactivity of formate on Cu(111)

Where to bind in buckybowls? The dilemma of a metal ion.

An exhaustive computational study at the M05-2X/cc-pVDZ level which explores the binding possibilities of cations (Li(+), Na(+), K(+) and Cu(+)) to the concave and convex sides of the hub and rim rings of prototypical buckybowls, sumanene (C(21)H(12)) and corannulene (C(20)H(10)), has been carried out. Five distinct minima on the potential energy surface of sumanene and four on the potential en...