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The realization of single molecular electronics is considered the next frontier to addressing and sustaining the storage needs of the future. In order to realize a single molecular device working at 300 K, two conditions must be satisfied: first, there must be no molecular diffusion, i.e., robust bonding between molecules and the contacting electrode, and second, stable electronic interface states. In this study, using a combination of 7-K and 300-K ultrahigh vacuum scanning tunneling microscopy/spectroscopy experiments and theoretical ab initio calculations, we investigated the adsorption of $\ensuremath{\pi}$-conjugated metal-free phthalocyanine (Pc) single molecules onto an Fe(001) whisker single crystal along with the resulting electronic interface structures. The Pc/Fe(001) system was found to prevent molecular diffusion even at 300 K, due to strong adsorption as well as the presence of a larger diffusion barrier than that of the Pc/Ag(001) system, in which molecules are known to diffuse at 300 K. The origin of such a robust bonding was studied by recovering the sample local density of states (LDOS) with the normalized $(dI/dV)/T$ curves, where the LDOS peaks are successfully explained by theoretical calculations.

physical review. b./physical review. b

Role of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>π</mml:mi><mml:mtext>−</mml:mtext><mml:mi>d</mml:mi></mml:mrow></mml:math> hybridization in a 300-K organic-magnetic interface: Metal-free phthalocyanine single molecules on a bcc Fe(001) whisker

Role of π−d hybridization in a 300-K organic-magnetic interface: Metal-free phthalocyanine single molecules on a bcc Fe(001) whisker