Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations

2011 ◽  
Vol 605 (15-16) ◽  
pp. 1360-1368 ◽  
Author(s):  
Marcella Iannuzzi ◽  
Jürg Hutter
Keyword(s):  
Electronic Structure ◽  
Comparative Study ◽  
Chemical Bonding ◽  
Electronic Structure Calculations ◽  
Structure Calculations

Equiatomic indides REIrIn (RE=La, Pr, Nd, Er–Yb) – Crystal and electronic structure

2017 ◽  
Vol 72 (9) ◽  
pp. 631-638 ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Viktor Hlukhyy ◽  
Sebastian Stein ◽  
Ute Ch. Rodewald ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Solid Solutions ◽  
Chemical Bonding ◽  
Electronic Structure Calculations ◽  
Ionic Interactions ◽  
X Ray ◽  
Metallic Bonding ◽  
Structure Calculations ◽  
Crystal And Electronic Structure

AbstractThe equiatomic rare earth iridium indidesREIrIn (RE=La, Pr, Nd, Er–Yb) were synthesized by reaction of the elements in induction or muffle furnaces and were characterized through X-ray powder patterns. The structures of LaIr0.86In1.14, PrIr0.89In1.11, NdIr0.94In1.06, ErIrIn (all ZrNiAl type,P6̅2m), and YbIrIn (TiNiSi type,Pnma) were refined from single crystal X-ray diffractometer data. Refinements of the occupancy parameters revealed small degrees of solid solutions with indium substitution on the iridium sites. Chemical bonding analyses and electronic structure calculations indicate the dominance of metallic bonding in addition to partial ionic interactions between the cations and polyanions, as well as covalent contributions between the indium and iridium atoms.

Structure and Chemical Bonding of PrRuSn

2008 ◽  
Vol 63 (9) ◽  
pp. 1062-1068 ◽  
Author(s):  
Jan F. Riecken ◽  
Adel F. Al Alam ◽  
Bernard Chevalier ◽  
Samir F. Matar ◽  
Rainer Pöttgen
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Chemical Bonding ◽  
Three Dimensional ◽  
Electronic Structure Calculations ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Arc Melting ◽  
Solid State Structures ◽  
Structure Calculations

The new ternary stannide PrRuSn was synthesized from the elements via arc-melting. PrRuSn is isopointal to the orthorhombic TiNiSi-type structure, space group Pnma. The structure was characterized by X-ray powder and single crystal diffraction: a = 761.7(2), b = 483.9(2) and c = 730.3(3) pm, wR2 = 0.0386, 433 F2 values, 20 variables. The ruthenium and tin atoms in PrRuSn build up a three-dimensional [RuSn] polyanionic network with Ru-Sn distances in the range 268 - 274 pm. The praseodymium atoms fill channels within the polyanion. They bind to the network via short Pr-Ru distances of 301 and 302 pm. Electronic structure calculations on PrRuSn and isopointal PrPdSn underline these features and reveal strong T-Sn (T = Ru, Pd) interactions within both solid state structures.

Predictions of adsorption behaviour of the heaviest elements in a comparative study from the electronic structure calculations

2005 ◽  
Vol 93 (3) ◽  
Author(s):  
Valeria Pershina
Keyword(s):  
Gas Chromatography ◽  
Electronic Structure ◽  
Comparative Study ◽  
Electronic Structure Calculations ◽  
Adsorption Behaviour ◽  
Gaseous Species ◽  
Adsorption Temperature ◽  
Mobile Adsorption ◽  
Heaviest Elements ◽  
Structure Calculations

SummaryThermodynamics of adsorption of gaseous species on the surface of a gas chromatography column is considered using the knowledge of the electronic structure of the adsorbate. Relevant equations based on a model of mobile adsorption are offered to predict the adsorption temperature,

Sign in / Sign up

Export Citation Format

Share Document