Theoretical Insight into Core–Shell Preference for Bimetallic Pt-M (M = Ru, Rh, Os, and Ir) Cluster and Its Electronic Structure

2018 ◽  
Vol 122 (16) ◽  
pp. 9081-9090 ◽  
Author(s):  
Jing Lu ◽  
Kazuya Ishimura ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Core Shell ◽  
Theoretical Insight ◽  
Insight Into

Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors

2017 ◽  
Vol 121 (19) ◽  
pp. 10514-10528 ◽  
Author(s):  
Nozomi Takagi ◽  
Kazuya Ishimura ◽  
Masafuyu Matsui ◽  
Ryoichi Fukuda ◽  
Masahiro Ehara ◽  
...  
Keyword(s):  
Core Shell ◽  
Determining Factors ◽  
Theoretical Insight ◽  
Insight Into

Theoretical insight into the CdS/FAPbI3 heterostructure: a promising visible-light absorber

2021 ◽  
Author(s):  
Junli Chang ◽  
Liping Jiang ◽  
Guangzhao Wang ◽  
Yuhong Huang ◽  
Hong Chen
Keyword(s):  
Optical Absorption ◽  
Visible Light ◽  
Visible Light Range ◽  
Light Absorber ◽  
Absorption Performance ◽  
Theoretical Insight ◽  
Insight Into

The optical absorption performance of the perovskite FAPbI3 in the visible-light range is significantly improved by constructing a CdS/FAPbI3 heterostructure.

Single-charge transport through hybrid core–shell Au-ZnS quantum dots: a comprehensive analysis from a modified energy structure

Nanoscale ◽  
2021 ◽  
Author(s):  
Tuhin Shuvra Basu ◽  
Simon Diesch ◽  
Ryoma Hayakawa ◽  
Yutaka Wakayama ◽  
Elke Scheer
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Carrier Transport ◽  
Comprehensive Analysis ◽  
Energy Structure ◽  
Core Shell ◽  
Single Charge ◽  
Scanning Tunnelling Microscope ◽  
Single Carrier ◽  
Scanning Tunnelling

We examined the modified electronic structure and single-carrier transport of individual hybrid core–shell metal–semiconductor Au-ZnS quantum dots using a scanning tunnelling microscope.

scholarly journals Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

Organics ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 38-49
Author(s):  
Lakhdar Benhamed ◽  
Sidi Mohamed Mekelleche ◽  
Wafaa Benchouk
Keyword(s):  
Lewis Acids ◽  
Major Product ◽  
Diels Alder ◽  
Unsaturated Ketone ◽  
Unsaturated Aldehydes ◽  
Aldehydes And Ketones ◽  
Theoretical Insight ◽  
Insight Into ◽  
Good Agreement

Experimentally, a reversal of chemoselectivity has been observed in catalyzed Diels–Alder reactions of α,β-unsaturated aldehydes (e.g., (2E)-but-2-enal) and ketones (e.g., 2-hexen-4-one) with cyclopentadiene. Indeed, using the triflimidic Brønsted acid Tf2NH as catalyst, the reaction gave a Diels–Alder adduct derived from α,β-unsaturated ketone as a major product. On the other hand, the use of tris(pentafluorophenyl)borane B(C6F5)3 bulky Lewis acid as catalyst gave mainly the cycloadduct of α,β-unsaturated aldehyde as a major product. Our aim in the present work is to put in evidence the role of the catalyst in the reversal of the chemoselectivity of the catalyzed Diels–Alder reactions of (2E)-but-2-enal and 2-Hexen-4-one with cyclopentadiene. The calculations were performed at the ωB97XD/6-311G(d,p) level of theory and the solvent effects of dichloromethane were taken into account using the PCM solvation model. The obtained results are in good agreement with experimental outcomes.

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