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