scholarly journals [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 ◽  
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

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...

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

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

Sign in / Sign up

Export Citation Format

Share Document