Short- and intermediate-range structure of liquid GeSe2
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The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...
By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relax ...
The structure of room-temperature ZrP2O7 is shown to be orthorhombic by a combination of high-resolution synchrotron powder diffraction and single-crystal synchrotron diffraction data. Small nontwinned single crystals were obtained by synthesizing the comp ...
Ab initio molecular dynamics simulations of liquid GeSe2 show that the first sharp diffraction peak in the concentration-concentration structure factor S-CC(k) is due to a sequence of connected fourfold rings. These subunits can be viewed as chains of edge ...
By using first-principle molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at a temperature T of 300 K. For each property, a statistical average is obtained from six independent partial averages take ...
We calculate the concentration-concentration partial structure factor S-CC(k) and the charge-charge structure factor S-zz(k) of liquid SiO2, amorphous SiSe2 and liquid GeSe2 using first-principles molecular dynamics. These systems are characterized by the ...
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 charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
In a search for the physical origin of the first sharp diffraction peak (FSDP) in the concentration-concentration partial structure factor S-CC (k) of disordered network-forming materials, we perform first-principles molecular dynamics simulations of liqui ...
Applying a first-principles scheme to liquid GeSe4, we show that the charge-charge structure factor does not present any feature at the location of the first sharp diffraction peak (FSDP), despite a clear FSDP in the concentration-concentration structure f ...
