scholarly journals Noble Gas in a Ring

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4677
Author(s):  
Wei-Te Lin ◽  
Ya-Jyun Shih ◽  
Tzu-Jeng Hsu ◽  
Wei-Ping Hu
Keyword(s):  
Density Functional ◽  
Noble Gas ◽  
Electronic Structure Calculations ◽  
Membered Ring ◽  
Unimolecular Dissociation ◽  
Covalent Bonds ◽  
Functional Theory ◽  
New Type ◽  
Structure Calculations ◽  
Cryogenic Conditions

We have designed a new type of molecule with a noble gas (Ng = Kr and Xe) atom in a six-membered ring. Their structures and stability have been studied by density functional theory and by correlated electronic structure calculations. The results showed that the six-membered ring is planar with very short Ng–O and Ng–N polar covalent bonds. The calculated energy barriers for all the unimolecular dissociation pathways are higher than 20 and 35 kcal/mol for Ng = Kr and Xe, respectively. The current study suggests that these molecules and their derivatives might be synthesized and observable at cryogenic conditions.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

scholarly journals Metallic bands in chevron-type polyacenes

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33844-33850
Author(s):  
Mohammed A. Kher-Elden ◽  
Ignacio Piquero-Zulaica ◽  
Kamel M. Abd El-Aziz ◽  
J. Enrique Ortega ◽  
Zakaria M. Abd El-Fattah
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Expansion Method ◽  
Electronic Structure Calculations ◽  
Plane Wave Expansion ◽  
Plane Wave Expansion Method ◽  
Functional Theory ◽  
Structure Calculations ◽  
Molecular Nanostructures

We present electronic structure calculations based on a single-parameter plane wave expansion method for molecular nanostructures revealing excellent agreement with density functional theory and predicting metallic bands for chevron molecular dimers.

Theoretical investigation of energy gap bowing in CdSxSe1−x alloy quantum dots

2017 ◽  
Vol 19 (22) ◽  
pp. 14495-14502
Author(s):  
Laxman Tatikondewar ◽  
Anjali Kshirsagar
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Energy Gap ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Alloy Quantum Dots ◽  
Structure Calculations

To investigate energy gap bowing in homogeneously alloyed CdSxSe1−x quantum dots (QDs) and to understand whether it is different from bulk, we perform density functional theory based electronic structure calculations for spherical QDs of different compositions x (0 ≤ x ≤ 1) and of varying sizes (2.2 to 4.6 nm).

scholarly journals Cluster Assembled Silicon-Lithium Nanostructures: A Nanowire Confined Inside a Carbon Nanotube

2021 ◽  
Vol 9 ◽  
Author(s):  
Walter Orellana ◽  
Ricardo Pino-Rios ◽  
Osvaldo Yañez ◽  
Alejandro Vásquez-Espinal ◽  
Francesca Peccati ◽  
...  
Keyword(s):  
Density Functional ◽  
Solid Phase ◽  
Electronic Structure Calculations ◽  
Hybrid Nanocomposite ◽  
Zintl Phase ◽  
Functional Theory ◽  
One Dimensional ◽  
Dynamics Simulations ◽  
Aromatic Cluster ◽  
Structure Calculations

We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW [Li6Si5]∞1, combined with Y-shaped Si4 structures. Interestingly, this NW could be assembled from the stacking of the Li6Si5 aromatic cluster. The [Li6Si5]∞1@CNT nanocomposite has been investigated with density functional theory (DFT), including molecular dynamics simulations and electronic structure calculations. We found that van der Waals interaction between Li’s and CNT’s walls is relevant for stabilizing this hybrid nanocomposite. This work suggests that nanostructured confinement (within CNTs) may be an alternative to stabilize this free NW, cleaning its properties regarding Li12Si9 solid phase, i.e., metallic character, concerning the perturbation provided by their environment in the Li12Si7 compound.

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