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The Electronic Structure of Copper Phthalocyanine Interacting with Oxygen Molecules
비알렉,Jae Il Lee 한국물리학회 2007 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.51 No.II
We present the results of a first-principles study of the electronic structure of copper-phthalocyanine model monolayer interacting with oxygen. We show that charge transfer between CuPc and O$_2$ molecules is possible both through the metal atom and adsorbate orbitals and directly between the $\pi$-electron system of the CuPc ring and O$_2$. The presence of O$_2$ causes changes in the electronic structure of the CuPc monolayer. The most considerable changes are found near the Fermi level. The position of the Fermi level changes due to the interaction with oxygen, and the work function calculated for the CuPc monolayer covered by oxygen is 4.77 eV
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Electronic and Magnetic Properties of an Fe Monolayer Hosted between Graphene Sheets
이재일,비알렉 한국물리학회 2008 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.53 No.2
We investigate the magnetic properties of an Fe monolayer residing between two graphene sheets with the use of the full-potential linearized augmented plane wave method within the generalized gradient approximation. We consider three Fe monolayers of different morphologies sat in the middle between two C(0001) layers. In the densest monolayer, Fe atoms occupy each hollow position available between C(0001) layers and in the least dense structure, the occupancy is 50 %. The equilibrium interlayer distance is determined through total energy calculations and the electronic and the magnetic properties of the equilibrium structures are discussed. The calculated magnetic moments on Fe atoms are 2.23 μB for dense structures and 2.03 μB for the structure with the largest interatomic distance. The least dense structure was found to be half-metallic with a total magnetic moment per unit cell of 2.0 μB. For this structure, an energy gap is found for the majority spin channel. In the investigated systems, the sp-d hybridization between C and Fe atoms plays an important role and is noticeable in less dense structures. The magnetic properties of an Fe monolayer may be adjusted by controlling both the density of the monolayer and the interlayer distance in the system.
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