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

2016 ◽  
Vol 38 (1) ◽  
pp. 44-50 ◽  
Author(s):  
Alvaro Muñoz-Castro ◽  
R. Bruce King
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electron Affinity ◽  
Endohedral Fullerenes ◽  
Relativistic Dft ◽  
Bonding Electron

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

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...

Role of the cation formal charge in cation–π interaction. A survey involving the [2.2.2]paracyclophane host from relativistic DFT calculations

2015 ◽  
Vol 39 (12) ◽  
pp. 9963-9968 ◽  
Author(s):  
Alexandre O. Ortolan ◽  
Giovanni F. Caramori ◽  
Gernot Frenking ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Dft Calculations ◽  
Relativistic Dft ◽  
Formal Charge

Of charge and cations. Isoelectronic cation–π complexes unravel the nature of variation of the interaction.

On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations

2020 ◽  
Vol 22 (25) ◽  
pp. 14268-14275
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Nickolas D. Charistos ◽  
R. Bruce King ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Neutral Species ◽  
Endohedral Fullerenes ◽  
Relativistic Dft ◽  
Bonding Properties

The resulting M@C60 endohedral fullerenes are 66-π electron neutral species exhibiting bonding properties and electronic structure mimicking the aromaticity and diamagnetic insulator behavior of alkali-C606− phases.

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

2017 ◽  
Vol 23 (47) ◽  
pp. 11330-11337 ◽  
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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