TY - JOUR
T1 - Determination of Ti coordination from pre-edge peaks in Ti K -edge XANES
AU - Jiang, N.
AU - Su, D.
AU - Spence, John
PY - 2007/12/26
Y1 - 2007/12/26
N2 - The pre-edge peaks of Ti K -edge XANES have been widely used in determining Ti coordination in amorphous materials and in crystals despite the fact that coordination is not the only factor that the pre-edge peaks depend on. This work thoroughly examines the dependence of the shape of Ti K pre-edge peaks on various geometrical parameters (coordination, symmetry, Ti-O bond length and bond angle) using distorted rutile Ti O2 as models. We conclude that the greatest impact on the pre-edge peaks arises from a reduction in Ti-O bond length, although other parameters such as symmetry and coordination all have some effect.
AB - The pre-edge peaks of Ti K -edge XANES have been widely used in determining Ti coordination in amorphous materials and in crystals despite the fact that coordination is not the only factor that the pre-edge peaks depend on. This work thoroughly examines the dependence of the shape of Ti K pre-edge peaks on various geometrical parameters (coordination, symmetry, Ti-O bond length and bond angle) using distorted rutile Ti O2 as models. We conclude that the greatest impact on the pre-edge peaks arises from a reduction in Ti-O bond length, although other parameters such as symmetry and coordination all have some effect.
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U2 - 10.1103/PhysRevB.76.214117
DO - 10.1103/PhysRevB.76.214117
M3 - Article
AN - SCOPUS:37749017155
SN - 1098-0121
VL - 76
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 21
M1 - 214117
ER -