Molybdenum disulfide nanoparticles are of interest for their extensive use in heterogeneous catalysis. Here, we report a systematic density functional theory study carried out to investigate the electronic effects of Co(Ni) mono-substitutions on triangular molybdenum sulfide models of nanometric sca
Geometry and electronic structure of a heterometallic cluster Mo2Mg2in different oxidation states of Mo: a DFT study
β Scribed by T. A. Savinykh; A. F. Shestakov
- Publisher
- Springer
- Year
- 2008
- Tongue
- English
- Weight
- 480 KB
- Volume
- 57
- Category
- Article
- ISSN
- 1573-9171
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are metallic and exhibit resistivity anomalies below &115 and &80 K, respectively. The origin of these anomalies is explained in terms of their Fermi surfaces. Our study indicates that the resistivity anomalies of these compounds are caused by the partial nesting of their two-dimensional Fermi surfa
The electronic states of the surface and bulk aluminum ions in y-Al,O, have been determined by using ab initio molecular orbital (MO) method. As bulk and surface models of y-AlzOs, [Al(OH),J3-" and [Al(OH),\_,]4-" (n=4, 6) clusters for one-unit model and [A120(OH>,,J4-" and [A120(OH),\_2]6-m (m=6, 1