First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet |
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| Authors: | Wang Hong-Bo Su Yan Chen Gang |
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| Affiliation: | Department of Physics, University of Jinan, Jinan 250022, China |
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| Abstract: | Successful synthesis of single iron–phthalocyanie (FePc) framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects from chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the non-metal atom adsorption, the magnetic moment could be changed from 2 μB to 0, 1, 2, and 3 μB per unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications. |
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| Keywords: | first-principles calculation novel two-dimensional nanostructure functional group decoration |
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