Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with<i>ab initio</i>calculations

Zhang, Y. Y.; Du, Shixuan; Gao, Hongjun

doi:10.1103/physrevb.84.125446

Cited by 72 publications

(75 citation statements)

References 57 publications

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“…The results show that despite the weak binding energy (0.7 eV) between the molecule and substrate (vdW dominating [29,30]), agreeing with the experimental observation, the difference in the LDOS of the central Fe atoms between the top site [ Fig. 3(a)] and the bridge site [ Fig.…”

Section: A a A A A A A A A A A A A A A A A A A A A A A A A A Asupporting

confidence: 92%

Magnetic anisotropy of van der Waals absorbed iron(II) phthalocyanine layer onBi2Te3

Song

Zhang

et al. 2014

Phys. Rev. B

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A self-assembled iron(II) phthalocyanine single layer adsorbed on the topological insulator Bi 2 Te 3 was investigated by spin-polarized scanning tunneling microscopy and density functional theory calculations. Although the molecule-substrate interaction is dominated by a relatively weak van der Waals force, the local density of states of Fe was found to strongly depend on the adsorption sites, resulting in a supermolecular lattice. Spin-polarized measurements show that the magnetic moment of iron(II) phthalocyanine persists with an in-plane magnetic easy axis, which was further confirmed by density functional calculations.Macrocyclic phthalocyanine, which can be textured by changing the central atom to a magnetic atom, e.g., Fe, Co, Mn, has been intensively investigated because of its potential applications in reading, storing, and manipulating magnetic information [1]. The study of these magnetic metalphthalocyanines (MMPc) generally involves depositing the molecules on various substrates [2][3][4][5][6][7][8][9][10][11][12], with the magnetic moment of the MMPc strongly depending on the interaction between the molecule and the substrate. On metallic substrates, hybridization with the substrates often leads to a great reduction or even quenching of the magnetic moment [9-12], while on insulating substrates, the magnetic moments of the MMPc are usually preserved [8]. The magnitude as well as the easy direction of the magnetic moment can be influenced by the substrates. Taking iron(II) phthalocyanine (FePc) grown on oxidized Cu (110) [8] as an example, a combined theoretical calculation and inelastic tunneling spectra measurement show that the easy axis changes from in the molecular plane of the free molecule to out of plane on oxidized Cu(110), induced by the strong interaction with the substrate [13].On the other hand, due to the weak molecule-molecule interaction, spontaneous magnetic ordering has not yet been found in molecule films. One way to enhance the moleculemolecule interaction is by utilizing the free electron of the substrates. Experimental results on metallic substrates with surface states, however, have not show any hint of long range ordering. Another attempt at growing manganese phthalocyanine (MnPc) on Bi (110) [14]-a substrate with strong spin-orbit coupling (SOC)-suggests the existence of a strong scattering of surface electrons by the magnetic molecules. Recently, the discovery of a topological insulator (TI) with strong SOC opens a new playground for spintronics [15][16][17][18]. It has been proposed that the magnetic adsorbates on the surface of a TI can be aligned via the topological surface state (TSS) electron forming ferromagnetic ordering [19][20][21] perpendicular to the surface. Provided this unique property of TSS, it would be interesting to study the magnetic anisotropy of * Corresponding author: clgao@sjtu.edu.cn magnetic molecules on a TI surface. Nevertheless, due to technical difficulties, the direct determination of the magnetic easy axis of a single molecule remains an experi...

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Section: A a A A A A A A A A A A A A A A A A A A A A A A A A Asupporting

confidence: 92%

Magnetic anisotropy of van der Waals absorbed iron(II) phthalocyanine layer onBi2Te3

Song

Zhang

et al. 2014

Phys. Rev. B

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“…To develop new functional materials for nanoscale electronics, it is important to accurately characterize and manipulate the quantum state of molecules adsorbed on surfaces. Organic semiconductor devices have attracted much attention due to various potential applications12345. Metal phthalocyanine (MPc) molecules are important for organic electronic devices because of their good chemical and thermal stability, less complicated synthesis, and tunable physical properties by substitutional flexibility67.…”

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confidence: 99%

“…In particular, charge transfer between substrate and molecule modifies the molecular band gap91213. Recently, Zhang and coworkers have investigated the adsorption of MPc molecules (M = Fe, Co, Ni, Cu, and Zn) on Au(111) and have established the most stable configurations5. They report on significant differences in the electronic properties of MnPc, FePc, and CoPc molecules.…”

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Molecular distortion and charge transfer effects in ZnPc/Cu(111)

Amin

Nazir

Schwingenschlögl

2013

Sci Rep

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The adsorption geometry and electronic properties of a zinc-phthalocyanine molecule on a Cu(111) substrate are studied by density functional theory. In agreement with experiment, we find remarkable distortions of the molecule, mainly as the central Zn atom tends towards the substrate to minimize the Zn-Cu distance. As a consequence, the Zn-N chemical bonding and energy levels of the molecule are significantly modified. However, charge transfer induces metallic states on the molecule and therefore is more important for the ZnPc/Cu(111) system than the structural distortions.

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“…This method requests the molecules residing on a conducting substrate in order to allow a current flow through the molecule. However, if the substrate is metallic, it may substantially alter the molecular electronic properties [16][17][18][19][20] . A solution to this is to use only weakly conductive substrates, such as thin insulating layers on a metal substrate 21 or intrinsically weakly conducting materials 22 , where graphite is a prime candidate.…”

Section: Introductionmentioning

confidence: 99%

Structural study of monolayer cobalt phthalocyanine adsorbed on graphite

et al. 2013

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We present microscopic investigations on the two-dimensional arrangement of cobalt phthalocyanine molecules on a graphite (HOPG) substrate in the low coverage regime. The initial growth and ordering of molecular layers is revealed in high resolution scanning tunneling microscopy (STM). On low coverages single molecules orient mostly along one of the substrate lattice directions, while they form chains at slightly higher coverage. Structures with two different unit cells can be found from the first monolayer on. A theoretical model based on potential energy calculations is presented, which relates the two phases to the driving ordering forces.

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Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied withab initiocalculations

Cited by 72 publications

References 57 publications

Magnetic anisotropy of van der Waals absorbed iron(II) phthalocyanine layer onBi2Te3

Magnetic anisotropy of van der Waals absorbed iron(II) phthalocyanine layer onBi2Te3

Molecular distortion and charge transfer effects in ZnPc/Cu(111)

Structural study of monolayer cobalt phthalocyanine adsorbed on graphite

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