Evolution of atomic and electronic structure of magnetic Gd-doped gold clusters

Shinde, Prashant P.; Yadav, Brahm Deo; Kumar, Vijay

doi:10.1007/s10853-012-6632-7

Cited by 13 publications

(10 citation statements)

References 54 publications

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“…The [B@Au 16 ] − cluster with C 3v symmetry is shown in Figure 75h. On the other hand, as discussed before, some neutral endohedral species with transition metal or rare earth metal dopant possess appreciable magnetic moment (e.g., 4 μ B for Cr@Au 16 , 5 μ B for Mn@Au 16 , 6 μ B for Gd@Au 16 , and 7 μ B for Eu@Au 16 ) 696,703,715 , which can be correlated with electronic shell closing with 18 electrons. These are potentially useful for magnetic nanomaterials and spintronics.…”

Section: Doped Au Cagesmentioning

confidence: 78%

“…This magnetic superatom cage cluster is potentially useful for phototherapy of cancer cells and magnetic resonance imaging. Later, Kumar’s group systematically explored the evolution of atomic and electronic structures of small Au n ( n = 1–16) clusters doped by a Gd atom. They found that the doping of a Gd atom can effectively transform the planar Au n clusters into an endohedral cage starting from n = 10.…”

Section: Endohedrally Doped Cages Of Group 11 Elementsmentioning

confidence: 99%

“…Parallel to the aforementioned experimental efforts, many ab initio calculations have been carried out to explore neutral or ionic endohedral Au n cages ( n = 16–18) with various guest atoms. ,,,,− These theoretical results are summarized in Table . So far, most theoretical studies focused on endohedral Au 16 cages.…”

Section: Endohedrally Doped Cages Of Group 11 Elementsmentioning

confidence: 99%

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Endohedrally Doped Cage Clusters

2020

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The discovery of carbon fullerene cages and their solids opened a new avenue to build materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms. However, cage clusters of other elements are generally not stable. In 2001, ab initio calculations showed that endohedral doping of Zr and Ti atoms leads to highly stable Zr@Si16 fullerene and Ti@Si16 Frank–Kasper polyhedral clusters with large HOMO–LUMO gaps. In 2002, Zr@Ge16 was shown to form a Frank–Kasper polyhedron, suggesting the possibility of designing novel clusters by tuning endohedral and cage atoms. These results were subsequently confirmed from experiments. In the past nearly two decades, many experimental and theoretical studies have been carried out on different clusters, and many very stable cage clusters with possibly high abundance have been found by endohedral doping. Indeed in 2017, Ta@Si16 and Ti@Si16 cage clusters have been synthesized in bulk quantity of about 100 mg using a dry-chemistry method, giving rise to a new hope of developing cluster-based materials in macroscopic quantity besides the well-known C60 fullerene solid. Also, wet-chemistry methods have been used to synthesize endohedrally doped clusters as well as ligated clusters and their solids, which auger well for the development of novel nanostructured materials using atomically precise clusters with unique properties. In this comprehensive review, we present results of many such developments in this fast-growing field including (i) endohedrally doped Al, Ga, and In clusters, (ii) small endohedral carbon fullerene cages with ≤ 28 carbon atoms, (iii) metal doped boron cages, (iv) endohedrally doped cages of group 14 elements (Si, Ge, Sn, and Pb), (v) coinage metal (Cu, Ag, Au) cages doped with a transition metal atom as well as their ligated clusters and crystals, (vi) endohedrally doped cages of compound semiconductors, and (vii) multilayer Matryoshka cages and core–shell structures. In a large number of cases, we have performed ab initio calculations to present updated results of the most stable atomic structures and fundamental electronic properties of the endohedrally doped cage clusters. We discuss electronic, magnetic, optical, and catalytic properties in order to shed light on their potential applications. The stability of the doped cage clusters has been correlated to the concept of filling the electronic shells for superatoms such as within a spherical potential model and also using various electron counting rules including Wade–Mingos rules, systems with 18 and 32 electrons, and the spherical aromaticity rule. We also discuss cluster–cluster interaction in cluster dimers and assemblies of some of the promising doped cage clusters in different dimensions. Finally, we give a perspective of this field with a bright future.

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Section: Doped Au Cagesmentioning

confidence: 78%

Section: Endohedrally Doped Cages Of Group 11 Elementsmentioning

confidence: 99%

Section: Endohedrally Doped Cages Of Group 11 Elementsmentioning

confidence: 99%

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Endohedrally Doped Cage Clusters

2020

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“…In recent years, Gd-encapsulated gold-cage structure has been constructed experimentally, and successfully applied to Magnetic Resonance Imaging (MRI) [38]. Furthermore, the existence Gd-encapsulated gold-cage structure containing the 4f electron has been predicted theoretically [39]. However, it is remains unclear about the electron properties of actinides-encapsulated gold-cage structure containing the 5f electron.…”

Section: Systemmentioning

confidence: 99%

Structural and electronic properties of uranium-encapsulated Au14 cage

Dai

Kang

Jimenez-Cruz

et al. 2014

Sci Rep

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The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground electronic state for U@Au14. Analysis of the electronic structure shows that the two frontier single-occupied molecular orbital electrons of U@Au14 mainly originate from the 5f shell of the U atom after charge transfer. Meanwhile, the bonding orbitals and charge population indicate that the designed U@Au14 nano-cage structure is stabilized by ionocovalent interactions. The current findings provide theoretical basis for future syntheses and further study of actinide doped gold nanoclusters, which might subsequently facilitate applications of such structure in radio-labeling, nanodrug carrier and other biomedical applications.

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“…We then move on to the general topic of magnetism. The first of the articles in this category by Shinde et al [29] deals with the impact of Gd-doping on the atomic and electronic structure and the magnetic properties of Gd-doped gold clusters. Mao et al [30] explore the role of ferromagnetism (and temperature) on the Ni/Ni 3 Al interfacial free energy.…”

mentioning

confidence: 99%