Structures and electronic properties of M@Au6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation

Zhang, M.; Chen, S.; Deng, Qingming; He, Liming; Zhao, Leiga; Luo, Yuxiang

doi:10.1140/epjd/e2010-00040-9

Cited by 34 publications

(42 citation statements)

References 81 publications

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“…[9] Zhang et al reported the hierarchically ordered structures of a SiOC monolith by a freeze-casting method, which is favorable in applications such as gas separation and liquid filtration. [10] Tatsuhiro et al reported to prepare SiOC ceramics with excellent oxidation resistance using a direct foaming method. [11] Liu et al reported that the SiOC ceramics can be prepared by a sol-gel method, and carefully investigated the microstructural evolution and forming mechanism.…”

Section: Introductionmentioning

confidence: 99%

3D Printing of Complex‐type SiOC Ceramics Derived From Liquid Photosensitive Resin

et al. 2019

ChemistrySelect

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SiOC ceramics have been successfully synthesized using photosensitive resin as a liquid precursor through digital light processing 3D printing technology and pyrolysis. Liquid photosensitive resin has excellent fluidity (processable viscosity 0.068 Pa⋅s) which is beneficial for 3D printing. The liquid resin formulation was designed without solvent and filler. After researching the ratio of raw materials and temperature conditions, SiOC ceramic materials with complex structures can be produced without cracks. SiOC ceramics were characterized by SEM, XRD, Raman spectrometry and FT‐IR. The as‐prepared SiOC ceramic has excellent hardness (1.85 GPa) and high thermal conductivity (1.431 W/mK).

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Section: Introductionmentioning

confidence: 99%

3D Printing of Complex‐type SiOC Ceramics Derived From Liquid Photosensitive Resin

et al. 2019

ChemistrySelect

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“…A number of experimental [49][50][51][52][53][54][55] and theoretical [56][57][58][59][60] investigations have also been reported on the reactivities of gold clusters doped with phosphorus.…”

Section: Introductionmentioning

confidence: 99%

“…In contrast, there have been few theoretical studies on the structural and bonding properties of Au-P clusters using different calculation methods based on density functional theory (DFT) [57][58][59][60]. Theoretical studies on the electronic structures of Au 2 MP 2 (M = Pb, Tl, and Hg) have been undertaken by Wen et al [56].…”

Section: Introductionmentioning

confidence: 99%

“…Li et al [57] studied the geometries, stabilities, and electronic properties of neutral Au n P 2 (n = 1-8) clusters, and Zhao et al [58] reported findings for neutral Au 12 clusters doped with secondary periodic elements based on DFT. The atomic and electronic structures of Au 5 M (M = Na, Mg, Al, Si, P, and S) [60] and M@Au 6 (M = Al, Si, P, S, Cl, and Ar) [59] clusters have been investigated using DFT with a scalar relativistic effective core potential basis set. However, to the best of our knowledge, no systematic investigations of anionic phosphorus-doped gold clusters have been reported in the literature.…”

Section: Introductionmentioning

confidence: 99%

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Probing the structures and electronic properties of dual-phosphorus-doped gold cluster anions (AunP2-, n= 1–8): A density

Huang

Liu

et al. 2015

Chemical Physics

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a b s t r a c tThe geometries of gold clusters doped with two phosphorus atoms, Au n P À 2 (n = 1-8), were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dualphosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster sizes. In our study, as for Au 6 P À 2 , two cis-trans isomers were found. The global minimum of Au 8 P À 2 presents a similar configuration to that of Au À 20 , a pyramid-shaped unit, and the potential novel optical and catalytic properties of this structure warrant further attention. The higher stability of Au n P À 2 clusters relative to Au À nþ2 (n = 1-8) clusters was verified based on various energy parameters, and the results indicate that the phosphorus atom can improve the stabilities of the gold clusters. We then explored the evolutionary path of Au n P À 2 (n = 1-8) clusters. We found that Au n P À 2 clusters exhibit the 2D-3D structural transition at n = 6, which is much clearer and faster than that of pure gold clusters and single-phosphorus-doped clusters. The electronic properties of Au n P À 2 (n = 1-8) were then investigated. The photoelectron spectra provide additional fundamental information on the structures and molecular orbitals shed light on the evolution of Au n P À 2 (n = 1-8). Natural bond orbital (NBO) described the charge distribution in stabilizing structures and revealed the strong relativistic effects of the gold atoms.

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“…In fact, to enhance the stability of gold clusters and improve their chemical activity, many theoretical and experimental studies have been done on encapsulating foreign atoms in the gold nano-cages1125262728. Pyykko et al first predicted the existence of the icosahedral W@Au 12 cluster.…”

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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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Structures and electronic properties of M@Au6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation

Cited by 34 publications

References 81 publications

3D Printing of Complex‐type SiOC Ceramics Derived From Liquid Photosensitive Resin

3D Printing of Complex‐type SiOC Ceramics Derived From Liquid Photosensitive Resin

Probing the structures and electronic properties of dual-phosphorus-doped gold cluster anions (AunP2-, n= 1–8): A density

Structural and electronic properties of uranium-encapsulated Au14 cage

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