A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

Rajaraman, Gopalan; Caneschi, Andréa; Gatteschi, Dante; Totti, Federico

doi:10.1039/c0jm02481c

Cited by 26 publications

(30 citation statements)

References 60 publications

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“…Only a slight reduction of the spin densities for NitPO/MnO 2 can be noticed, and conversely, a slight increase upon the deposition on the LaSrO terminated surface. The changes of the magnetic moments are observed to be even smaller than those of other nitronyl‐nitroxide related radicals deposited on gold surface, recently reported . It is also worth noting that the oxygen atom O4 of the molecule shows some tiny induced moment of 0.015 μ B (not shown in Table ) upon adsorption on MnO 2 surface.…”

Section: Ab Initio Modelingmentioning

confidence: 69%

An Organic Spin Valve Embedding a Self‐Assembled Monolayer of Organic Radicals

Poggini

Cucinotta

Pradipto³

et al. 2016

Adv Materials Inter

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merging classical and quantum behavior in a nanosized object. [1][2][3][4] From the applicative point of view, the use of magnetic molecules in spintronics can offer several advantages due to different aspects. On one side, molecular magnets have the functionality of carrying magnetic information down to the molecular size. This encourages the race toward miniaturization of magnetic devices as well as the exploitation of magnetic molecules for quantum computing, [5] although this solution is still hindered by the low working temperature. [6][7][8] On the other side, nonmagnetic molecular materials like organic semiconductors (OSCs) have been considered rather extensively during the past decade in the search for optimal combinations for prototypical devices in the area of spintronics technology, i.e., spin-valves. [9] The magnetoresistance in such devices, which consist of ferromagnetic metal electrodes sandwiching a semiconducting material, depends on the injection and transport of the spin through the semiconductor spacer. OSCs typically possess weak spin-orbit coupling and, because of this, they guarantee longer spin coherence time compared to both inorganic semiconductors and metals. In this context, different organic materials, such as pentacene [10] and tris(8-hydroxyquinoline) aluminium(III) (Alq 3 ) [11,12] and the gallium(III) analogue (Gaq 3 ), [13] have been employed in combination with several ferromagnetic metals, such as Fe and Co:TiO 2[10] or Co and La 0.7 Sr 0.3 MnO 3 (briefly termed LSMO). [11,12] The changes of physical properties of both the metal and organic molecule at the interface have also attracted great scientific interests, so that the ad hoc term spinterface [14,15] has been advanced to describe the topic. From the organic side the spinterface describes the spin filtering effects caused by the spin-dependent hybridization of the organic and metallic orbitals, leading to different interfacial broadening (and hence transmissivity) of the localized organic states for the two spin channels. [14] On the other hand, it has been shown both experimentally [16] and theoretically [17][18][19] that some organic molecules can affect the magnetic properties of the underlying magnetic surface, in terms of magnitude and direction of magnetic moments and spin polarization as well as of strength of exchange interactions. Moreover, coupling between the spins of transition-metal based molecular magnets and magnetic surfaces can be obtained promoting A novel functionalization of a ferromagnetic electrode employed in spintronic devices is reported. Self-assembling monolayer technique has been used to chemisorb a paramagnetic phosphonate functionalized nitronyl-nitroxide radical (NitPO) on the ferromagnetic La 0.7 Sr 0.3 MnO 3 (LSMO) manganite surface. This interfacial layer causes clearly detectable modifications of the behavior in prototypical LSMO/NitPO/Gaq 3 /AlOx/Co vertical spintronic devices at temperatures below the ferromagnetic alignment (estimated by density functional theory) of the magnetic mome...

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Section: Ab Initio Modelingmentioning

confidence: 69%

An Organic Spin Valve Embedding a Self‐Assembled Monolayer of Organic Radicals

Poggini

Cucinotta

Pradipto³

et al. 2016

Adv Materials Inter

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“…Moreover, such an approach has been validated in recent studies for the same molecule on different surfaces 47,48 or more complex molecules. 12,49,50 Differential density plots…”

Section: Theoretical Methodsmentioning

confidence: 99%

Vanadyl phthalocyanines on graphene/SiC(0001): toward a hybrid architecture for molecular spin qubits

et al. 2019

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“…21 The optimized structures for the grafted species were obtained by modeling the Au(111) surface by three layers 11,15,16 keeping the lowest one frozen during the optimization.…”

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confidence: 99%

Computational Studies on SAMs of {Mn₆} SMMs on Au(111): Do Properties Change upon Grafting?

et al. 2013

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Single molecule magnets (SMM) adsorbed on surfaces as magnetic building blocks represent a hot topic of research in the area of molecular magnetism. Indeed, the understanding the properties of molecules on surface is extremely challenging as atomistic structures are not readily available. In this regard, theoretical studies as reliable tool to reproduce and predict the structure and the magnetic ground state of SMMs in the bulk phase and adsorbed on a surface, should be considered very appealing. In this framework, we report a periodic density functional (DF) study on two Mn-6 SMM complexes of general formula Mn(III)(6)O-2(R-sao)(6)(O2C-th)(2)L], where HO2C-th=3-thiophene carboxylic acid, saoH(2) = salicylaldoxime, R = H and L = (EtOH)(4) (1) or R = Et and L = (EtOH)(4)(H2O)(2) (2), performed to ascertain the structure of their self-assembled monolayers (SAM) on the Au(111) surface. Their magnetic properties in vacuum and in the adsorbed state have also been computed and our results clearly demonstrate that the grafting process is expected to not be a smooth one as it alters their bulk structure and, consequently, their magnetic properties. ACS Paragon Plus EnvironmentThe Journal of Physical Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 (1) or R = Et and L = (EtOH) 4 (H2O) 2 (2) , performed to ascertain the structure of their selfassembled monolayers (SAM) on the Au(111) surface. Their magnetic properties in vacuum and in the adsorbed state have also been computed and our results clearly demonstrate that the grafting process is expected to not be a smooth one as it alters their bulk structure and, consequently, their magnetic properties.

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A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

Cited by 26 publications

References 60 publications

An Organic Spin Valve Embedding a Self‐Assembled Monolayer of Organic Radicals

An Organic Spin Valve Embedding a Self‐Assembled Monolayer of Organic Radicals

Vanadyl phthalocyanines on graphene/SiC(0001): toward a hybrid architecture for molecular spin qubits

Computational Studies on SAMs of {Mn₆} SMMs on Au(111): Do Properties Change upon Grafting?

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A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

Cited by 26 publications

References 60 publications

An Organic Spin Valve Embedding a Self‐Assembled Monolayer of Organic Radicals

An Organic Spin Valve Embedding a Self‐Assembled Monolayer of Organic Radicals

Vanadyl phthalocyanines on graphene/SiC(0001): toward a hybrid architecture for molecular spin qubits

Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change upon Grafting?

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Computational Studies on SAMs of {Mn₆} SMMs on Au(111): Do Properties Change upon Grafting?