Evaluation of Ultrasmall Coinage Metal M13(dppe)6 M= Cu, Ag, Au Clusters. Bonding, Structural and Optical Properties from Relativistic DFT Calculations

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02451e ◽

2021 ◽

Author(s):

Peter L. Rodríguez-Kessler ◽

Macarena Rojas-Poblete ◽

Alvaro Muñoz-Castro

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Structural And Optical Properties ◽

Coinage Metal ◽

Au Clusters ◽

Relativistic Dft ◽

Nanoscale Range

Ultrasmall ligand-protected clusters prototypical species to evaluate the variation at the bottom of the nanoscale range. Here we explored the ultrasmall gold-phosphine M13(dppe)6 cluster, as a prototypical framework to gain...

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Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations

Chemistry - A European Journal ◽

10.1002/chem.201701673 ◽

2017 ◽

Vol 23 (47) ◽

pp. 11330-11337 ◽

Cited By ~ 13

Author(s):

Franck Gam ◽

Dayan Paez-Hernandez ◽

Ramiro Arratia-Perez ◽

C. W. Liu ◽

Samia Kahlal ◽

...

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Coinage Metal ◽

Intrinsic Stability ◽

Relativistic Dft

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Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au12Ptn(n = 0-4) superatomic clusters from relativistic DFT calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.25827 ◽

2018 ◽

Vol 119 (6) ◽

pp. e25827

Author(s):

Franck Gam ◽

Ramiro Arratia-Perez ◽

Samia Kahlal ◽

Jean-Yves Saillard ◽

Alvaro Muñoz-Castro

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Electronic And Optical Properties ◽

Relativistic Dft

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[Au12(SR)6]2−, As Smaller 8-Electron Gold Nanocluster Retaining an SP3-Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations

ChemPhysChem ◽

10.1002/cphc.201800088 ◽

2018 ◽

Vol 19 (15) ◽

pp. 1846-1851

Author(s):

Alvaro Muñoz-Castro ◽

Jean-Yves Saillard

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Gold Nanocluster ◽

Relativistic Dft ◽

Core Evaluation

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Gas-Phase Structural and Optical Properties of Homo- and Heterobimetallic Rhombic Dodecahedral Nanoclusters [Ag14–nCun(C≡CtBu)12X]+(X = Cl and Br): Ion Mobility, VUV and UV Spectroscopy, and DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b02663 ◽

2017 ◽

Vol 121 (20) ◽

pp. 10719-10727 ◽

Cited By ~ 10

Author(s):

Steven Daly ◽

Chang Min Choi ◽

Athanasios Zavras ◽

Marjan Krstić ◽

Fabien Chirot ◽

...

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Gas Phase ◽

Ion Mobility ◽

Uv Spectroscopy ◽

Structural And Optical Properties

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Doping the Superatom with p-Elements: The Role of p-Block Endohedral Atoms in Bonding and Optical Properties of E@Au24(SR)18 (E = Si, Ge, Sn, and Pb) from Relativistic DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b04943 ◽

2016 ◽

Vol 120 (47) ◽

pp. 27019-27026 ◽

Cited By ~ 13

Author(s):

Johanna Camacho Gonzalez ◽

Alvaro Muñoz-Castro

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

P Elements ◽

Relativistic Dft

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[M16Ni24(CO)40]4–: Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b00227 ◽

2018 ◽

Vol 122 (8) ◽

pp. 4723-4730 ◽

Cited By ~ 6

Author(s):

Franck Gam ◽

Ramiro Arratia-Pérez ◽

Samia Kahlal ◽

Jean-Yves Saillard ◽

Alvaro Muñoz-Castro

Keyword(s):

Dft Calculations ◽

Building Blocks ◽

Coinage Metal ◽

Relativistic Dft ◽

Bonding Properties

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Insights into metal–ligand and metal–metal interaction in coinage metal triangles. Insights of d10-d10, d10-d8 and d8-d8 contacts from [Au3I (CH3N COCH3)3] (n= 2, 4, 6) via relativistic DFT calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2016.03.013 ◽

2016 ◽

Vol 651 ◽

pp. 34-38 ◽

Cited By ~ 3

Author(s):

R. Guajardo Maturana ◽

A. Muñoz-Castro

Keyword(s):

Dft Calculations ◽

Coinage Metal ◽

Metal Interaction ◽

Relativistic Dft ◽

Metal Metal ◽

Metal Ligand

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Cover Feature: [Au12 (SR)6 ]2− , As Smaller 8-Electron Gold Nanocluster Retaining an SP3 -Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations (ChemPhysChem 15/2018)

ChemPhysChem ◽

10.1002/cphc.201800642 ◽

2018 ◽

Vol 19 (15) ◽

pp. 1800-1800 ◽

Cited By ~ 2

Author(s):

Alvaro Muñoz-Castro ◽

Jean-Yves Saillard

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Gold Nanocluster ◽

Relativistic Dft ◽

Core Evaluation

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Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations

Journal of Computational Chemistry ◽

10.1002/jcc.24518 ◽

2016 ◽

Vol 38 (1) ◽

pp. 44-50 ◽

Cited By ~ 14

Author(s):

Alvaro Muñoz-Castro ◽

R. Bruce King

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

Electron Affinity ◽

Endohedral Fullerenes ◽

Relativistic Dft ◽

Bonding Electron

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Structural and optical properties of Zn1â xMgxSe alloys grown on GaAs(0 0 1) substrates by molecular beam epitaxy

Journal of Crystal Growth ◽

10.1016/s0022-0248(97)00786-0 ◽

1998 ◽

Vol 184-185 (1-2) ◽

pp. 1085-1089

Author(s):

W Lu

Keyword(s):

Optical Properties ◽

Molecular Beam Epitaxy ◽

Molecular Beam ◽

Structural And Optical Properties

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Evaluation of Ultrasmall Coinage Metal M13(dppe)6 M= Cu, Ag, Au Clusters. Bonding, Structural and Optical Properties from Relativistic DFT Calculations

Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations

Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au12Ptn(n = 0-4) superatomic clusters from relativistic DFT calculations

[Au12(SR)6]2−, As Smaller 8-Electron Gold Nanocluster Retaining an SP3-Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations

Gas-Phase Structural and Optical Properties of Homo- and Heterobimetallic Rhombic Dodecahedral Nanoclusters [Ag14–nCun(C≡CtBu)12X]+(X = Cl and Br): Ion Mobility, VUV and UV Spectroscopy, and DFT Calculations

Doping the Superatom with p-Elements: The Role of p-Block Endohedral Atoms in Bonding and Optical Properties of E@Au24(SR)18 (E = Si, Ge, Sn, and Pb) from Relativistic DFT Calculations

[M16Ni24(CO)40]4–: Coinage Metal Tetrahedral Superatoms as Useful Building Blocks Related to Pyramidal Au20 Clusters (M = Cu, Ag, Au). Electronic and Bonding Properties from Relativistic DFT Calculations

Insights into metal–ligand and metal–metal interaction in coinage metal triangles. Insights of d10-d10, d10-d8 and d8-d8 contacts from [Au3I (CH3N COCH3)3] (n= 2, 4, 6) via relativistic DFT calculations

Cover Feature: [Au12 (SR)6 ]2− , As Smaller 8-Electron Gold Nanocluster Retaining an SP3 -Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations (ChemPhysChem 15/2018)

Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations

Structural and optical properties of Zn1â xMgxSe alloys grown on GaAs(0 0 1) substrates by molecular beam epitaxy

Structural and optical properties of Zn1â xMgxSe alloys grown on GaAs(0 0 1) substrates by molecular beam epitaxy