Ab initio Study on Adsorption of Transition-Metal Phthalocyanine on a Quasi-One-Dimensional Metallic Surface, In/Si(111)-4×1

• Published in: Journal of the Korean Physical Society Vol. 74; no. 3; pp. 251 - 255
• Main Authors: Hyun, Jung-Min, Kim, Miyoung, Kim, Hanchul
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Physical Society 01.02.2019; Springer Nature B.V; 한국물리학회
• Subjects: Adsorption; Chains; Charge transfer; Density functional theory; Magnetic moments; Magnets; Manganese; Mathematical and Computational Physics; Nanowires; Orbitals; Particle and Nuclear Physics; Physics; Physics and Astronomy; Surface chemistry; Theoretical; Transition metals; 물리학; Adsorption; Charge transfer; Molecular magnet; Metal phthalocyanine; Indium nanowire
• ISSN: 0374-4884; 1976-8524
• DOI: 10.3938/jkps.74.251

Transition-metal containing metal phthalocyanine (MPc) molecules are representative molecular magnets and their adsorption on two-dimensional metallic surfaces has been extensively studied. In/Si(111)-4×1 is a prototypical quasi-one-dimensional metallic surface made up of alternating In nanowires and Si Seiwatz chains. Here, we investigated the adsorption of MPc (M = Mn, Fe, Co) on In/Si(111)-4×1 using density functional theory calculations. We found that there are three locally stable adsorption sites of MPc, two on In nanowires and one on Seiwatz chains. Also, the stable orientation of MPc is different depending on adsorption sites. Among three MPc’s, MnPc are found to carry a finite magnetic moment of 1.6 ~ 2.1 μ B in its three almost-degenerate adsorption structures. The interaction between MPc molecules and the In/Si(111)-4×1 surface turns out to occur via the charge transfer, and the charge transfer channel varies for different adsorption sites: Transition-metal 3d z 2 and two N 2p z orbitals on In nanowires vs. four N 2p z orbitals on Seiwatz chains.