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Mostrando ítems 1-8 de 8
Artículo
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on Au(111) surface
(Royal Society of Chemistry, 2023-03-21)
A key requirement for the implementation of molecular quantum dot cellular automata (mQCA) is the ordered attachment of molecules on surfaces. In this work we explore by means of stateof- the art quantum chemistry ...
Artículo
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
(American Institute of Physics, 2021)
We explore the deposition of the spin-crossover [Fe(tzpy)2(NCS)2] complex on the Au(100) surface by means of density functional theory (DFT) based calculations. Two different routes have been employed: low-cost finite ...
Artículo
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule–substrate interactions
(Royal Society of Chemistry, 2021)
Spin-crossover complexes embedded in nanodevices experience effects that are absent in the bulk that can modulate, quench and even suppress the spin-transition. In this work we explore, by means of state-of-the-art quantum ...
Artículo
The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
(Wiley, 2021)
The interaction at molecular level of the spin-crossover FeII((3,5-(CH3)2Pz)3BH)2 complex with the Au(111) surface is analyzed by means of rPBE periodic calculations. Our results show that the adsorption on the metallic ...
Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)
We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study of polynuclear transition-metal complexes. We employ a new excitation selected configuration ...
Artículo
Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface
(Royal Society of Chemistry, 2024-03)
We present a complete computational study devoted to the deposition of a magnetic binuclear complex on a metallic surface, aimed to obtain insight into the interaction of magnetically coupled complexes with their supporting ...
Artículo
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes
(Royal Society of Chemistry, 2023-02)
Chemistry offers a multitude of opportunities towards harnessing functional molecular materials with application propensity. One emerging area of interest is molecular spintronics, in which charge and spin degrees of freedom ...
Artículo
How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
(Royal Society of Chemistry, 2023-07-31)
The deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces has been investigated by means of periodic DFT+U calculations, with the aim of understanding how different ...