Concept

Théorie VSEPR

Publications associées (131)

Direct Visualization of Atomic-Scale Heterogeneous Structure Dynamics in MnO2 Nanowires

Manganese oxides are attracting great interest owing to their rich polymorphism and multiple valent states, which give rise to a wide range of applications in catalysis, capacitors, ion batteries, and so forth. Most of their functionalities are connected t ...

AMER CHEMICAL SOC2021

Tuning the Size and Geometry of Heteroleptic Coordination Cages by Varying the Ligand Bent Angle

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Rujin Li

Spherical assemblies of the type [PdnL2n]2n+ can be obtained from PdII salts and curved N-donor ligands, L. It is well established that the bent angle, α, of the ligand is a decisive factor in the self-assembly process, with larger angles leading to comple ...

2021

Seamless integration of design and Kirchhoff-Love shell analysis using analysis-suitable unstructured T-splines

Xiaodong Wei, Deepesh Toshniwal

Analysis-suitable T-splines (ASTS) including both extraordinary points and T-junctions are used to solve Kirchhoff-Love shell problems. Extraordinary points are required to represent surfaces with arbitrary topological genus. T-junctions enable local refin ...

ELSEVIER SCIENCE SA2020

Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light

Ulf Anders Hagfeldt, Yasemin Saygili, Hui-Seon Kim, Bowen Yang, Jiajia Suo

In this study, a new mechanism for doping of spiro-MeOTAD by Zn(TFSI)(2) is revealed, which is completely different from the mechanism induced by LiTFSI. The oxidation of spiro-MeOTAD is facilitated by complexation between the zinc cation and tert-butylpyr ...

AMER CHEMICAL SOC2020

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Black phosphorus quantum dots in inorganic perovskite thin films for efficient photovoltaic application

Michael Graetzel, Shaik Mohammed Zakeeruddin, Tong Zhang, Carole Graetzel, Mingkui Wang, Qingwei Li, Han Pan, Li Guan

Black phosphorus quantum dots (BPQDs) are proposed as effective seed-like sites to modulate the nucleation and growth of CsPbI2Br perovskite crystalline thin layers, allowing an enhanced crystallization and remarkable morphological improvement. We reveal t ...

2020

On the stability and necessary electrophoretic mobility of bare oil nanodroplets in water

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Halil Ibrahim Okur, Hilton Barbosa De Aguiar, Sergey Kulik

Hydrophobic oil droplets, particles, and air bubbles can be dispersed in water as kinetically stabilized dispersions. It has been established since the 19th century that such objects harbor a negative electrostatic potential roughly twice larger than the t ...

AMER INST PHYSICS2020

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

2019

Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy

Reinis Ignatans

Despite increasing attention for the recently found ferro- and antiferroelectric properties, the polymorphism in hafnia- and zirconia-based thin films is still not sufficiently understood. In the present work, we show that it is important to have a good qu ...

PERGAMON-ELSEVIER SCIENCE LTD2019

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