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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Magnetic Properties of Transition-Metal-Doped Tubular Gold Clusters:M@Au24 (M ) V, Cr, Mn, Fe, Co, and Ni)
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Magnetic Properties of Transition-Metal-Doped Tubular Gold Clusters:M@Au24 (M ) V, Cr, Mn, Fe, Co, and Ni)

机译：过渡金属掺杂管状金团簇的磁性能：M @ Au24（M）V，Cr，Mn，Fe，Co和Ni）

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摘要

The energetic and magnetic properties of the tubular cluster Au24, doped endohedrally by a 3d transitionmetal atom M (M ) V, Cr, Mn, Fe, Co, and Ni) have been investigated by the scalar relativistic density functional simulations. It is found that (1) these 3d transition-metal atoms can be encapsulated stably into the tubular Au24 and do not significantly perturb the atomic and electronic structures of the parent tubular Au24, (2) the infrared (IR) spectra of the tubular Au24 cluster are significantly changed by the dopant atoms, inducing a characteristic absorption peak in the IR spectra of all the M@Au24, and (3) protected by the tubular Au24, the 3d states of the dopant atoms are largely localized, and the atom-like magnetism is retained for all the doped gold clusters, exhibiting 3, 6, 5, 4, 3, and 2 μB for V-Ni, respectively.
机译：通过标量相对论密度泛函模拟研究了管状簇Au24的能量和磁性，该簇在内部被3d过渡金属原子M（M）V，Cr，Mn，Fe，Co和Ni掺杂。发现（1）这些3d过渡金属原子可以稳定地封装在管状Au24中，并且不会显着干扰母体管状Au24的原子和电子结构，（2）管状Au24的红外（IR）光谱团簇被掺杂原子显着改变，在所有M @ Au24的红外光谱中产生一个特征吸收峰，并且（3）受管状Au24保护，掺杂原子的3d态在很大程度上被局域化，并且原子-类似的磁性对于所有掺杂的金簇保持不变，对于V-Ni分别显示3、6、5、4、3和2μB。

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