Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics

2015 ◽  
Vol 3 (28) ◽  
pp. 7294-7304 ◽  
Author(s):  
Alessandro Lunghi ◽  
Marcella Iannuzzi ◽  
Roberta Sessoli ◽  
Federico Totti
Keyword(s):  
Molecular Dynamics ◽  
Magnetic Properties ◽  
Ab Initio ◽  
Single Molecule ◽  
Adsorption Process ◽  
Magnetic Behavior ◽  
Ab Initio Molecular Dynamics ◽  
Single Molecule Magnets

The adsorption process on gold and its consequences on the magnetic behavior of an {Fe4} SMM have been highlighted through AIMD.

scholarly journals Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets

2019 ◽  
Vol 123 (32) ◽  
pp. 6996-7006 ◽  
Author(s):  
Ryan Pederson ◽  
Aleksander L. Wysocki ◽  
Nicholas Mayhall ◽  
Kyungwha Park
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Single Molecule ◽  
Single Molecule Magnets

scholarly journals Slow Relaxation of the Magnetization in Bis-Decorated Chiral Helicene-Based Coordination Complexes of Lanthanides

2018 ◽  
Vol 4 (3) ◽  
pp. 39 ◽  
Author(s):  
Jessica Flores Gonzalez ◽  
Vincent Montigaud ◽  
Nidal Saleh ◽  
Olivier Cador ◽  
Jeanne Crassous ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Molecule ◽  
Crystalline Phase ◽  
Coordination Complexes ◽  
Slow Relaxation ◽  
Single Molecule Magnets ◽  
Racemic Form

The complexes [Ln2(hfac)6(L)]·nC6H14 (Ln = Dy (1) n = 0, Yb (2) n = 1) with the L chiral 3,14-di-(2-pyridyl)-4,13-diaza[6]helicene ligand (hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate) have been synthesized in their racemic form and structurally and magnetically characterized. Both complexes behave as field-induced single molecule magnets in the crystalline phase. These magnetic properties were rationalized by ab initio calculations.

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

2017 ◽  
Vol 121 (6) ◽  
pp. 1344-1350 ◽  
Author(s):  
Sean A. Fischer ◽  
Edoardo Aprà ◽  
Niranjan Govind ◽  
Wayne P. Hess ◽  
Patrick Z. El-Khoury
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Single Molecule ◽  
Ab Initio Molecular Dynamics ◽  
Chemical Effects ◽  
Dynamics Simulations

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

Regulating the magnetic dynamics of mononuclear β-diketone Dy(iii) single-molecule magnets through the substitution effect on capping N-donor coligands

2021 ◽  
Vol 50 (6) ◽  
pp. 2102-2111
Author(s):  
Jing Xi ◽  
Xiufang Ma ◽  
Peipei Cen ◽  
Yuewei Wu ◽  
Yi-Quan Zhang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Single Molecule ◽  
Substitution Effect ◽  
Single Molecule Magnets ◽  
Magnetic Dynamics ◽  
Magnetic Investigation

Substituent change modulates the coordination symmetries and magnetic dynamics of five mononuclear β-diketonate-Dy(iii) complexes with capping N-donor coligands, which is studied by the combination of magnetic investigation and ab initio calculation.

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