WPs


WP1: Physical properties of 2D structures formed by metal-phtalocyanine and metal-porphyrine

  • (A1.1) Preliminary tests and optimization of the basis sets/pseudopotentials. The aim of preliminary study is to fine-tune the pseudopotential parameters and the LCAO basis quality by using the methodology based on Simplex algorithm described in [26]. The quality of the basis sets is critical for the accuracy of the QMC, which justify the amount of time dedicated to this activity.

    MS1: All theoretical tools are tested by computing the properties of free molecules and those of the two noble metal bulk/surfaces.

  • (A1.2) Geometric relaxation and electronic structure investigations (at DFT level) for 2D sheets at will be performed for single and multiple layers systems. For multilayer structures we'll use Van der Waals functionals [22] for the accurate study of the stability. Ab-initio molecular dynamics (AIMD) will be used to provide data on the behavior at non-zero temperatures.

  • (A1.3) Quantum Monte Carlo investigation of the electronic structure and magnetic properties.
    For the geometrical structures determined at (A1.2) a diffusion Monte Carlo calculation will be performed for all M-Pc and M-Pf 2D sheets in order to determine the magnetic moments, charge transfer and the position of the HOMO-LUMO orbitals (by using methods similar to [16,18]).

  • (A1.4) Transport properties of M-Pc and M-Pp - 2D networks Two electrodes transport calculations as well as a model for the external influence (i.e. a third electrode) will be undertaken [20]. Transmission functions and I-V characteristics will be determined for selected systems (i.e. based on a selection from the DFT electronic structure calculations). Geometric models for single and double layers will be investigated.

  • MS2: Electronic structure and magnetic properties of 2D layers/multilayer. Transport properties for selected 2D layers.

WP2: Dynamics, geometric and electronic structure of M-Pp/Pc covalently bond structures formed on the noble metal surfaces

  • (A2.1) Structural relaxation and electronic structure properties of the M-Pc and M-Pp adsorbed on surfaces will be performed as well as the structural relaxation for covalently bonded dimers of M-Pc and M-Pp. Electronic structure description in terms of projected density of states and charge transfer shall be undertaken. Validation of the properties for selected adsorbed molecules by QMC calculations. Geometric structures will be used to produce AIMD data on the dynamics at surfaces at various temperatures.

  • (A2.2) STM images provide the most direct way to compare the theoretical adsorption geometry with experiments. We'll simulate STM images of the M-Pc and M-Pp adsorbed on Au and Pt surfaces. Two numerical techniques shall be used: (i) the direct calculation of the local density of states (LDOS) and (ii) the newly proposed implementation of J. Soler and O. Paz [27].

  • (A2.3) Simulation of the growth of 2D networks by a random-walk method. The parameters of the random-walk lattice (i.e. the probability of making/greaking bonds, the diffusion from one site to the other) will be corroborated to the results obtained in A2.1 and A2.3 in order to produce a realistic simulation of the 2D growth process.

    MS3: Detailed model of the growth of 2D networks based on DFT and QMC data.

  • (A2.4) Determination of the reaction path at surface by the NEB method for selected systems (the selection shall be done according to the results at A1.3 and A1.4). The theoretical investigation for the formation of the multilayer at surface will be also undertaken.

    MS4: rules to be used for the optimized design of the experiments for fabrication of the M-Pc / M-Pp (multi)layer structures on metallic surfaces.

  • (A3.1) Management of the project activities: (i) starting and periodic meeting of the project members (ii) establish the steps to be followed by the PhD student in order to have success with its thesis (iii) maintaining the web-page of the project (iv) implement the dissemination plan (decide which data to publish open access, present at conferences) (v) implementation of the budget plan by working with Institute's administration