DFT based study of Aun(4–7) clusters: new stabilized geometries

Samah, M.; Bouguerra, M. L.; Guerbous, L.; Berd, Mourad

doi:10.1088/0031-8949/75/4/005

Cited by 10 publications

(7 citation statements)

References 38 publications

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“…Both layers are interlinked with network of H‐bonds. Further all the IL passivated clusters are chemically more stable with ≈2 (d 8 ) to 5(d 10 ) eV HOMO‐LUMO gap (Table S3 in SI) compared to their bare counterparts (≈2–3 eV gap) . The computed binding energy values are in the same order as reported for Au 2 L 2 clusters, where L is NH 3 , NMe 3 , PH 3 , PMe 3.…”

Section: Resultssupporting

confidence: 57%

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’_mM_n] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Pillegowda

Periyasamy

2017

ChemistrySelect

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Solvent layer around nanoclusters(NCs) play an important role to control their shape, size and morphology along with physical and chemical properties. Solvent molecules interact with NCs either by forming strong bond or via weak interaction. Hence, to understand the binding mode of solvent towards nanoclusters become vital at microscopic level. In this regard, we have explored IL solvation on various nanoclusters using DFT based method. The computations show that metal clusters can be solvated without interfering their geometry using ionic liquid (IL) as solvent. The shape of the clusters defines the amount of ILs involved in binding. The anionic components of IL [OAc] have ability to form a strong bond, while cationic component [C1mim] bind through electrostatic interactions with metal cluster. Increase in size of the nanoclusters from [M2] to [M6] strengthen the binding mode of IL except in [M5] cluster, due to its geometry. Among, the cluster studied here [M6] interacts intensely with IL and forms delocalized orbital between metal cluster and IL. Further, the polarized heterometallic clusters have higher binding energy than the corresponding homo metallic cluster. Irrespective of composition, size and shape, the clusters studied in this work have been stabilized in IL with considerable amount of charge transfer from IL to metal cluster. Further, the calculated HOMO‐LUMO gaps indicate increase in chemical stability in IL environment.

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Section: Resultssupporting

confidence: 57%

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’_mM_n] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Pillegowda

Periyasamy

2017

ChemistrySelect

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“…Figure 1 displays the optimized lowest energy structure of the Au 5 cluster of the Au 5 /SAPO-11. This "folded pentagon shape or distorted pentagon shape" structure had been published by Berd et al [19] as an Au 5 planar regular pentagon cluster structure, and had not been reported elsewhere. Various authors had published planar geometries such as trapezoidal W shape, X shape but not pentagonal shape [4][5][6][7].…”

Section: Computational Details and Modelssupporting

confidence: 61%

“…When the CO interacts with the Au 5 cluster, the pentagonal shape is kept [19]. The CO interaction with Au 5 /SAPO-11 shows an energy change of ΔE = −32.3 kcal/mol according to Eq.…”

Section: Au 5 /Sapo Models and Cluster-co Structuresmentioning

confidence: 99%

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Theoretical study of small clusters Au5-6 on Au/SAPO-11 catalysts and their interactions with CO

Griffe

Brito

Sierraalta

2014

JCM

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Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Au5/SAPO-11, Au6/SAPO-11, CO-Au5/SAPO-11 and CO-Au6/SAPO-11 aggregates to analyze the geometries of small clusters of Au5 and Au6 on SAPO-11 support. Au5 cluster presents a pentagonal structure in Au5/SAPO-11. Au6 aggregate shows a "multi triangular" structure (as from a trapezoidal "W shaped" Au5) in Au6/SAPO-11. Au5 is also obtained as an "X shaped" structure. Similarly another Au6 aggregate configuration is obtained also multi triangular but as from X shape Au5 cluster. The CO interaction with Au5 and Au6/SAPO-11 is studied. The formation energy ΔEF of the aggregates, the CO adsorption energy ΔE ads on them and CO frequency are presented.

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“…The magnetic moments of gold clusters depend on the structure and number of atoms. [8][9][10][11] For example, the most stable isomer of Au 7 has C s symmetry, a binding energy (E b ) of 1.8 eV and a HOMO-LUMO gap (HL-gap) of 1.077 eV. 9,10,12 Some of these isomers have been fully characterized experimentally and theoretically using techniques like far infrared multiple-photon dissociation (FIR-MPD) on clusters produced by laser vaporization.…”

Section: Introductionmentioning

confidence: 99%

Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Au_x (x = 6, 12)

Raggi

Soto

2014

Phys. Chem. Chem. Phys.

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In this work we present the results of relativistic DFT calculations of magnetic moments for manganese inserted into a gold ring (Mn@Au6) or a cage-like structure (Mn@Au12) both pristine and n-thiolated. Optimization has been carried out to obtain different isomers always favouring the endohedral gold clusters with Mn inside. For the total magnetic moment (from electronic population analysis) verification of the jellium model has been performed in each case. It is concluded that the magnetic moments arise largely from the doped manganese atom and that thiolation can modulate its value, which is not present in the pure form. In the Mn@Au12 clusters we observed the formation of a hole in their structure; this could be a characteristic of insertion of a highly ferromagnetic dopant in some metal clusters, such as gold, and this could act as a precursor of the formation of gold magnetic nanotubes.

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DFT based study of Au_n(4–7) clusters: new stabilized geometries

Cited by 10 publications

References 38 publications

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’_mM_n] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’_mM_n] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Theoretical study of small clusters Au5-6 on Au/SAPO-11 catalysts and their interactions with CO

Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Au_x (x = 6, 12)

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DFT based study of Aun(4–7) clusters: new stabilized geometries

Cited by 10 publications

References 38 publications

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’mMn] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’mMn] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Theoretical study of small clusters Au5-6 on Au/SAPO-11 catalysts and their interactions with CO

Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Aux (x = 6, 12)

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DFT based study of Au_n(4–7) clusters: new stabilized geometries

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’_mM_n] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’_mM_n] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)

Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Au_x (x = 6, 12)