dc.contributor.author Haldar, Soumyajyoti dc.contributor.author Bhandary, Sumanta dc.contributor.author Vovusha, Hakkim dc.contributor.author Sanyal, Biplab dc.date.accessioned 2017-12-28T07:32:11Z dc.date.available 2017-12-28T07:32:11Z dc.date.issued 2017-09-13 dc.identifier.uri http://hdl.handle.net/10754/626474 dc.description.abstract In this paper, we have done a comparative study of electronic and magnetic properties of iron phthalocyanine (FePc) and cobalt phthalocyanine (CoPc) molecules physisorbed on monolayer of MoS$_2$ and graphene by using density functional theory. Various different types of physisorption sites have been considered for both surfaces. Our calculations reveal that the $M$Pc molecules prefer the S-top position on MoS$_2$. However, on graphene, FePc molecule prefers the bridge position while CoPc molecule prefers the top position. The $M$Pc molecules are physisorbed strongly on the MoS$_2$ surface than the graphene ($\sim$ 2.5 eV higher physisorption energy). Analysis of magnetic properties indicates the presence of strong spin dipole moment opposite to the spin moment and hence a huge reduction of effective spin moment can be observed. Our calculations of magnetic anisotropy energies using both variational approach and $2^{nd}$ order perturbation approach indicate no significant changes after physisorption. In case of FePc, an out-of-plane easy axis and in case of CoPc, an in-plane easy axis can be seen. Calculations of work function indicate a reduction of MoS$_2$ work function $\sim$ 1 eV due to physisorption of $M$Pc molecules while it does not change significantly in case of graphene. dc.publisher arXiv dc.relation.url http://arxiv.org/abs/1709.04540v1 dc.relation.url http://arxiv.org/pdf/1709.04540v1 dc.rights Archived with thanks to arXiv dc.title Comparative study of electronic and magnetic properties of Pc ( = Fe, Co) molecules physisorbed on 2D MoS and graphene dc.type Preprint dc.contributor.department Physical Science and Engineering (PSE) Division dc.eprint.version Pre-print dc.contributor.institution Institute of Theoretical Physics and Astrophysics, University of Kiel, Leibnizstrasse 15, 24098 Kiel, Germany dc.contributor.institution Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box-516, SE 75120, Sweden dc.contributor.institution Centre de Physique Theorique (CPHT), Ecole Polytechnique, 91128 Palaiseau cedex, France dc.identifier.arxivid arXiv:1709.04540 kaust.person Vovusha, Hakkim dc.version v1 refterms.dateFOA 2018-06-14T03:36:12Z
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