STRUCTURE AND STABILITY OF SMALL TITANIUM OXYGEN CLUSTERS STUDIED BY AB-INITIO QUANTUM-CHEMICAL CALCULATIONS

被引:53
作者
HAGFELDT, A
BERGSTROM, R
SIEGBAHN, HOG
LUNELL, S
机构
[1] UNIV UPPSALA,DEPT QUANTUM CHEM,BOX 518,S-75120 UPPSALA,SWEDEN
[2] UNIV UPPSALA,DEPT PHYS CHEM,S-75121 UPPSALA,SWEDEN
[3] UNIV UPPSALA,DEPT PHYS,S-75121 UPPSALA,SWEDEN
关键词
D O I
10.1021/j100151a016
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ab Initio calculations have been performed on TinO2n-delta clusters, with n = 1-3 and delta = 0, 1, as well as some of their ionized species. The geometries of the different clusters were optimized, and vibrational analyses were performed at the ground-state equilibrium geometries. It was shown that the Ti-O bond lengths are essentially determined by the coordination numbers of the respective atoms, independent of n. The clusters are characterized by having very low pendant oxygen vibrational frequencies. The ionization energies for the (TiO2)n Clusters were significantly higher than those of oxygen-deficient, TinO2n-1, clusters. Some anomalous features of the n = 1 cluster, TiO2, as compared to clusters with n > 1, are discussed. Recent experimental mass spectrometric observations on titanium oxide clusters are discussed in the light of the present findings.
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页码:12725 / 12730
页数:6
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