Theoretical studies to investigate the effect of H absorption on the magnetic moment of small Fen and Con clusters have been carried out using gradient corrected density-functional approach. Our studies on clusters containing up to four transition metal and 2 H atoms show that the successive addition of H atoms can lead to monotonic or oscillatory change from the free cluster magnetic moment. A detailed analysis of the density of electronic states shows that the variations in the magnetic moment can be related to the location of the lowest unoccupied molecular orbital in the parent cluster. It is shown that the addition of hydrogen can substantially change the magnetic anisotropy. In particular Co3H2is shown to exhibit magnetic anisotropy that is higher than any of the known anisotropies in the molecular nanomagnets.
展开▼
机译：已经使用梯度校正的密度泛函方法进行了理论研究，以研究H吸收对小Fen和Con团簇磁矩的影响。我们对最多包含四个过渡金属和2个H原子的簇的研究表明，H原子的连续添加会导致自由簇磁矩发生单调或振荡变化。对电子态密度的详细分析表明，磁矩的变化可能与母簇中最低的未占据分子轨道的位置有关。结果表明，氢的添加可以实质上改变磁各向异性。特别地，显示出Co 3 H 2显示出比分子纳米磁体中的任何已知各向异性都高的磁各向异性。
展开▼
