Two-dimensional metal-organic coordination networks of Mn-7,7,8,8-tetracyanoquinodimethane assembled on Cu(100): Structural, electronic, and magnetic properties

Article

关键词: RAY PHOTOELECTRON-SPECTROSCOPY;    INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    ROOM-TEMPERATURE;    BASIS-SET;    SURFACES;    CHEMISTRY;    FILMS;    TCNQ;   

DOI  :  10.1103/PhysRevB.80.155458

来源: SCIE

【 摘 要 】

A compound two-dimensional (2D) monolayer mixing Mn atoms and 7,7,8,8-tetracyanoquinodimethane (TCNQ) molecules was synthesized by supramolecular assembly on a Cu(100) surface under ultrahigh vacuum conditions. Its structural, electronic, and magnetic properties were analyzed by scanning tunneling microscopy experiment and theory, low-energy electron diffraction, x-ray photoemission spectroscopy, and density-functional theory calculations. The 2D compound has a long-range ordered square planar network structure consisting of fourfold coordinated Mn centers with a Mn: TCNQ ratio of 1:2. The electronic-state analysis revealed a complex charge-transfer scenario indicating strong bonding of TCNQ with both the Mn adsorbates and the Cu surface atoms. The calculations reveal that the Mn centers carry a magnetic moment close to 5 mu(B) with very weak coupling between adjacent Mn centers.

【 授权许可】

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