Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Melting of Fe-terephthalate layers on Cu(100) surface with randomly distributed point defects

Fadeeva, Anastasiia I., Gorbunov, Vitaly A., Stishenko, Pavel V., Akimenko, Sergey S. and Myshlyavtsev, Alexander V. 2021. Melting of Fe-terephthalate layers on Cu(100) surface with randomly distributed point defects. Applied Surface Science 545 , 148989. 10.1016/j.apsusc.2021.148989

Full text not available from this repository.


In this theoretical work, we study the influence of the concentration and type of randomly distributed point defects on crystalline solid surfaces on the possibility of self-assembly and thermal stability of surface confined metal-organic networks (SMON). As an example, we chose fundamentally different and well-studied SMONs of Fe-terephthalate on Cu(1 0 0) surface: cloverleaf and single-row structures. Using parallel tempering Monte Carlo simulation, we have determined the concentration thresholds for various types of defects above which the SMONs self-assembly is unfavorable. It is shown that the SMONs melting temperatures decrease equally with an increase in the surface concentration of point defects, regardless of the SMON type. Maximum decrease in the SMON melting temperature relative to the homogeneous surface reaches 15–23%, depending on the defect type. Melting of a more “rigid” single-row structure formed only by the coordination bonds is found to occur through the first-order phase transition, while the cloverleaf structure, stabilized mainly by weak hydrogen bonds and long-range substrate mediated interactions, is a continuous phase transition. Graphical abstract

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
ISSN: 6641-6646
Date of Acceptance: 7 January 2021
Last Modified: 13 Jun 2022 11:15

Citation Data

Cited 8 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item