Concept

Structure of liquids and glasses

Related publications (50)

Molecular dynamics simulation of hexamine and suberic acid

In order to perform a molecular dynamics (MD) simulation of the incommensurate crystalline structure hexamethylenetetramine suberate (C6H12N4)(HOOC-(CH2)(6)-COOH), we present in a first step the separate simulations of the crystalline structure of each of ...

2003

Crystallographic excursion in superspace

Gervais Chapuis

After studying more than 100 different samples of calaverite Au1-pAgpTe2 (p 2CO3 resisted any attempt for a precise structural analysis. The appearance of satellite reflections was noted on single crystal diffractograms which led to the generalisation of t ...

2003

Effect of Potassium Doping on the Structural and Catalytic Properties of V/Ti Oxide in Selective Toluene Oxidation

Albert Renken, Lioubov Kiwi

Small addition of potassium to V/Ti-oxide catalyst (K:V=0.19), consisting of 3.7 monolayer VOx, increased activity and selectivity in partial oxidation of toluene. In order to elucidate the nature of vanadia species formed on the surface of V/Ti-oxide upon ...

2000

Phase-transition-induced twinning in the 1 : 1 adduct of hexamethylenetetramine and azelaic acid

Gervais Chapuis, Dieter Schwarzenbach

The title compound, C6H12N4. C9H16O4, undergoes several thermotropic phase transitions. The crystalline structure is layered, with sheets of azelaic acid linked to sheets of hexamethylenetetramine by hydrogen bonds. In the room-temperature phase, the azela ...

1999

Quasicrystalline nature of quasicrystal surfaces: A photoemission study

Differently prepared surfaces of quasicrystalline i-Al-Pd-Mn are analyzed using angle-resolved photoemission in the X-ray and ultraviolet range of photon energies. Depending on the preparation, we find both surfaces with crystalline structure and metallic ...

1999

Theoretical study of a five-coordinated silica polymorph

Philippe Gillet, James Badro

Theoretical calculations are performed to study transformations in silica as a function of nonhydrostatic stress. Molecular-dynamics calculations reveal a crystalline-to-crystalline transition from alpha-quartz to a phase with five-coordinated silicon (Si- ...

1997

Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms

Alfredo Pasquarello, Roberto Car

We present a comparative study of the structural properties of three different models for the Si(001)-SiO2 interface. The models are obtained by attaching different crystalline forms of SiO2, such as tridymite and beta-cristobalite, to Si(001). In the case ...

1996

Dissection of the extracellular human interferon gamma receptor alpha-chain into two immunoglobulin-like domains. Production in an Escherichia coli thioredoxin gene fusion expression system and recognition by neutralizing antibodies

Michel Aguet, Cédric Weber

The extracellular interferon gamma receptor alpha-chain (IFN gamma R) is believed to comprise two discrete approximately 110 amino acid immunoglobulin-like domains, perhaps similar to those seen in the crystal structure of the extracellular human growth ho ...

1995

Hydrazone Derivatives, an Efficient Class of Crystalline Materials For Nonlinear Optics

Gervais Chapuis, Kurt Schenk

We report on the synthesis and optical characterization of hydrazone derivatives developed for second-order nonlinear optics. Electric-field-induced second harmonic generation (EFISH) as well as semiempirical quantum-chemical computations have been carried ...

1995

Laser-Initiated Metal-Deposition on Gaas Substrates

René Salathé

The local deposition of metal structures by thermal dissociation of trimethylaluminium, dimethylzinc and dimethylcadmium on GaAs surfaces heated by a CW krypton laser has been investigated. Piles of amorphous aluminium and zinc and crystalline structures o ...

1981

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