Tseng, Tzu-ChunLin, ChenshengShi, XingqiangTait, Steven L.Liu, XiongStarke, UlrichLin, NianZhang, RuiqinMinot, ChristianVan Hove, M. A.Cerda, Jorge I.Kern, Klaus2010-11-302010-11-302010-11-30200910.1103/PhysRevB.80.155458https://infoscience.epfl.ch/handle/20.500.14299/59672WOS:000271352000167A 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.Ray Photoelectron-SpectroscopyInitio Molecular-DynamicsTotal-Energy CalculationsAugmented-Wave MethodRoom-TemperatureBasis-SetSurfaceChemistryFilmsTcnqtext::journal::journal article::research article