Single-Molecule Piezoelectric Deformation: Rational Design from First-Principles Calculations

2013 ◽  
Vol 117 (33) ◽  
pp. 16783-16790 ◽  
Author(s):  
Xinfeng Quan ◽  
Christopher W. Marvin ◽  
Leah Seebald ◽  
Geoffrey R. Hutchison
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Rational Design ◽  
First Principles Calculations

scholarly journals Computational Design of Mn4 Molecules with Strong Intramolecular Exchange Coupling

2011 ◽  
Vol 21 (2) ◽  
pp. 137
Author(s):  
Nguyen Anh Tuan ◽  
Nguyen Van Thanh ◽  
Tran Thi Thuy Nu ◽  
Nguyen Huy Sinh ◽  
Vu Van Khai ◽  
...  
Keyword(s):  
High Spin ◽  
Single Molecule ◽  
First Principles ◽  
Electronic Structures ◽  
Exchange Coupling ◽  
Computational Design ◽  
First Principles Calculations ◽  
Single Molecule Magnets ◽  
Intramolecular Exchange ◽  
Ferrimagnetic Structure

The geometric and electronic structures of [Mn44+Mn3+3(µ3-L2 -)3(µ3-X -(OAc) - 3(dbm) -3] (L = O, X = F, dbmH = dibenzoyl-methane) molecule has been studied by first-principles calculations. It was shown in our previous paper that the ferrimagnetic structure of Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules is determined by the $\pi $ type hybridization between the $d_{z^2}$ orbitals at the three high-spin Mn$^{3 + }$ ions and the $t_{2g}$ orbitals at the Mn$^{4 + }$ ion by the $p$ orbitals at the $\mu _{3}$-L$^{2 - }$ ions. To design new Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules having much more stable ferrimagnetic state, one approach is suggested. That is controlling the Mn$^{4 + }$-($\mu _{3}$-L$^{2 - })$-Mn$^{3 + }$ exchange pathways by rational variation in $\mu _{3}$-L ligands to strengthen the hybridization between Mn ions. By this ligand variation, $J_{AB}$ can be enhanced by a factor of 3. Our results should facilitate the rational synthesis of new single-molecule magnets.

scholarly journals Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

2022 ◽  
Author(s):  
Ya-Ping Wang ◽  
B. P. Hou ◽  
Xin-Rui Cao ◽  
Shunqing Wu ◽  
Zi-Zhong Zhu
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Low Cost ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Structural Evolution ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Abstract Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

Rational design of bifunctional ORR/OER catalysts based on Pt/Pd-doped Nb2CT2 MXene by first-principles calculations

2020 ◽  
Vol 8 (6) ◽  
pp. 3097-3108 ◽  
Author(s):  
Dongxiao Kan ◽  
Dashuai Wang ◽  
Xilin Zhang ◽  
Ruqian Lian ◽  
Jing Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Bifunctional Catalyst ◽  
First Principles Calculations

Nb2CF2–VF–Pt is confirmed to be the best bifunctional catalyst toward ORR and OER, with relative low theoretical overpotentials (0.40 V for ORR and 0.37 V for OER).

scholarly journals DNA-psoralen: Single-molecule experiments and first principles calculations

2009 ◽  
Vol 95 (25) ◽  
pp. 253703 ◽  
Author(s):  
M. S. Rocha ◽  
A. D. Lúcio ◽  
S. S. Alexandre ◽  
R. W. Nunes ◽  
O. N. Mesquita
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
First Principles Calculations

Understanding surface site structures and properties by first principles calculations: an experimental point of view!

2017 ◽  
Vol 53 (31) ◽  
pp. 4296-4303 ◽  
Author(s):  
Aleix Comas-Vives ◽  
Kim Larmier ◽  
Christophe Copéret
Keyword(s):  
Heterogeneous Catalysis ◽  
First Principles ◽  
Active Sites ◽  
Rational Design ◽  
Molecular Level ◽  
Point Of View ◽  
Experimental Point ◽  
Surface Site ◽  
First Principles Calculations ◽  
Structures And Properties

Computational Chemistry is key for the molecular-level understanding of active sites in heterogeneous catalysis paving the way to the rational design and development.

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