Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?. Issue 57 (28th June 2019)

• Record Type: Journal Article
• Authors: Nabi, Rizwan; Rajaraman, Gopalan
• Is Part Of: Chemical communications. Volume 55:Issue 57(2019)
• Page Start: 8238
• Page End: 8241
• Publication Date: 2019-06-28
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c9cc03714d
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Modeling the structure of a {Mn19 } cluster on an Au(111) surface reveals that exchange coupling constants vary grossly upon adsorption due to surface-induced structural distortions. This leads to significant variations in the ground state S values. Abstract : Periodic DFT calculations on a {Mn19 } cluster possessing S = 83/2 ground state and its reduced variant on a Au(111) surface unravel the importance of structural distortions that triggered drastic variations in the J values leading to a large reduction in the spin ground state. Reduction of Mn III ions leads to antiferromagnetic J s with a very small spin ground state manifesting the non-innocent behavior of the Au(111) surface.