The system will be going down for regular maintenance. Please save your work and logout.
Electronic structure and anisotropic chemical bonding in TiNF from ab initio study
Language
en
Article de revue
This item was published in
Journal of Solid State Chemistry. 2012, vol. 185, n° 1, p. 25-30
Elsevier
English Abstract
Accounting for disorder in anatase titanium nitride fluoride TiNF is done through atoms re-distributions based on geometry optimizations using ultra soft pseudo potentials within density functional theory DFT. The fully ...Read more >
Accounting for disorder in anatase titanium nitride fluoride TiNF is done through atoms re-distributions based on geometry optimizations using ultra soft pseudo potentials within density functional theory DFT. The fully geometry relaxed structures are found to keep the body centering of anatase (<i>I</i>4<sub>1</sub>/<i>amd</i> No. 141). The new structural setups are identified with space groups <i>I</i>-4<i>m</i>2 No. 119 and <i>Imm</i>2 No. 44 which obey the "group to subgroup" relationships with respect to anatase. In the ground state <i>Imm</i>2 structure identified from energy differences, TiNF is found semi-conducting with similar density of states features to anatase TiO<sub>2</sub> and a chemical bonding differentiated between covalent like Ti-N versus ionic like Ti-F. Inter-anion N-F bonding is also identified.Read less <
Italian Keywords
Nitride-fluoride
DFT
Semi-conducting
Iono-covalent bonding
Origin
Hal imported