科研之友
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摘要
A hundred of clusters FenB2 (n=1 similar to 6) were designed to simulate Fe-B amorphous alloys. Clusters Fe. (n=1 similar to 6) were also concerned to study the effect on the addition of metalloid element. After the clusters models were computed by density functional theory, the most stable structures of clusters were gained. Their geometric, catalytic and magnetic properties have been analyzed and discussed. From the results, it was found that the geometries of most stable clusters FenB2 (n=1 similar to 6) were isosceles triangle, diamond, triangle dipyramid, oblique triangular prism, triangular prism with one hat, and triangular prism with two hats, respectively. Basing on the bond lengths and electronic properties, the clusters models in the present paper could reflect the local structures of Fe-B amorphous alloys perfectly to a certain extent. The interactions of bond Fe-B were stronger, and the bonds between metal atoms also took some action to the stability of system In clusters of rich iron content. Basing on the studies of thermodynamics, Fermi level and DOS, cluster Fe4B2 could appear more excellent catalytic properties in ammonia synthesis and nitrogen fixation process among the clusters FenB2 (n=1 similar to 6). After the study of average 3d population of clusters, the average magnetic moments were gained. The calculated average magnetic moments of clusters FenB2 (n=1 similar to 6) were less than the relevant theory calculation results of clusters Fe-n (n=1 similar to 6) and the experimental value of pure metal Fe (5.7 similar to 6.0 B.M.), and totally appeared soft magnetism.
- 出版日期2006-4
