Observation of electron orbital signatures of single atoms within metal-phthalocyanines using atomic force microscopy

Pengcheng Chen, Dingxin Fan, Annabella Selloni, Emily A. Carter, Craig B. Arnold, Yunlong Zhang, Adam S. Gross, James R. Chelikowsky () and Nan Yao ()
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Pengcheng Chen: Princeton Materials Institute, Princeton University
Dingxin Fan: Princeton Materials Institute, Princeton University
Annabella Selloni: Princeton University
Emily A. Carter: Princeton University
Craig B. Arnold: Princeton Materials Institute, Princeton University
Yunlong Zhang: ExxonMobil Technology and Engineering Company
Adam S. Gross: ExxonMobil Technology and Engineering Company
James R. Chelikowsky: University of Texas at Austin
Nan Yao: Princeton Materials Institute, Princeton University

Nature Communications, 2023, vol. 14, issue 1, 1-7

Abstract: Abstract Resolving the electronic structure of a single atom within a molecule is of fundamental importance for understanding and predicting chemical and physical properties of functional molecules such as molecular catalysts. However, the observation of the orbital signature of an individual atom is challenging. We report here the direct identification of two adjacent transition-metal atoms, Fe and Co, within phthalocyanine molecules using high-resolution noncontact atomic force microscopy (HR-AFM). HR-AFM imaging reveals that the Co atom is brighter and presents four distinct lobes on the horizontal plane whereas the Fe atom displays a “square” morphology. Pico-force spectroscopy measurements show a larger repulsion force of about 5 pN on the tip exerted by Co in comparison to Fe. Our combined experimental and theoretical results demonstrate that both the distinguishable features in AFM images and the variation in the measured forces arise from Co’s higher electron orbital occupation above the molecular plane. The ability to directly observe orbital signatures using HR-AFM should provide a promising approach to characterizing the electronic structure of an individual atom in a molecular species and to understand mechanisms of certain chemical reactions.

Date: 2023
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DOI: 10.1038/s41467-023-37023-9

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