20.500.12556/RUL-166657 Spontaneous transmetalation at the ZnPc/Al(100) interface Metal-phthalocyanines (MPcs) are a class of organic macrocycles that have received much attention for their potential use in various applications, including molecular electronics. In recent years, the on-surface synthesis of different MPcs has been demonstrated via deposition of atomic species, sample heating and scanning tunneling microscopy (STM) manipulation. However, the spontaneous substitution of the central metal atom with a substrate one, known as transmetalation, remains a less explored process. Here, we study the transmetalation of ZnPc on Al(100) using a combination of STM and density functional theory (DFT) computations. Previously published X-ray photoelectron spectroscopy (XPS) data indicate the absence of Zn atoms from the interface, while our STM images show that a central atom is still present. This suggests that the transmetalation process occurs spontaneously for all ZnPc molecules. Our DFT calculations reveal that the transmetalation of Zn with Al releases 2 eV per molecule, providing thermodynamic evidence for the process. The on-surface synthesized aluminium phthalocyanine (AlPc) molecules are stabilised by the formation of a bond between the central metal atom and the substrate, similar to that found in chloroaluminium phthalocyanine (ClAlPc), with the consequent suppresion of the paramagnetism of free AlPc. surface chemistry transmetalation phthalocyanine electronic properties magnetic properties scanning tunneling microscopy površinska kemija transmetalacija ftalocianini magnetne lastnosti elektronske lastnosti vrstična tunelska mikroskopija true false true Angleški jezik Slovenski jezik Članek v reviji 2025-01-21 08:45:06 2025-01-21 08:45:07 2025-01-22 03:54:02 0000-00-00 00:00:00 2024 0 0 7 str. art. no. 121790 Vol. 559 Jan. 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544 0020-1693 10.1016/j.ica.2023.121790 223164163 1-s2.0-S0020169323004152-main.pdf 1-s2.0-S0020169323004152-main.pdf 1 ECB05EB286FF0A3294CDE79D0305B4AC d7325b944786a14325651870b610e9bc17afc7a486db84c4145f99d92790a72b 01633161-d7cb-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=198419 https://www.sciencedirect.com/science/article/pii/S0020169323004152?via%3Dihub 0 0f342770-d7cb-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=198420 Fakulteta za matematiko in fiziko 0 0 0