Two-Dimensional Metal–Organic Framework Self-Assembly and Defect Engineering Studied via Coarse-Grained Simulations

Predicting Organometallic Intermediates in the Surface-Assisted Ullmann Coupling of Chrysene Isomers

“…This directional-bonding approach has also been applied to the fabrication of more complex hexagonal cyclic structures, including cycloarene [35] and triangulene-based nanostars [36]. In the case of trimolecular aggregates of ch36, the 60 • bonding pattern has been found to be effective in the Ullmann coupling of 3,12-dibromo-7,8-diaza [5]helicene on an Ag(111) surface, resulting in the production of nitrogen-doped nanographene with [18] annulene pores (triangular trimers) [37].…”

“…To facilitate the design of low-dimensional polymeric constructs formed on surfaces, computer-aided methods have recently been used. This refers especially to quantum chemical calculations focusing on bonding mechanisms and reaction paths of polymer formation [15,17] and to more self-assembly-oriented methods, such as the Monte Carlo [18][19][20][21][22] and molecular dynamics [23] simulations. While quantum methods (e.g., density functional theory, DFT) correspond to zero-Kelvin temperature and are usually limited to a few adsorbed molecules (interacting pairs or clusters), MC calculations allow for modeling of large molecular assemblies comprising thousands of units at finite temperatures.…”

Theoretical insights into the interplay between metal–organic and covalent bonding in single-layer molecular networks formed by halogen dissociation

“…17,23 The MC methods were employed to study the metal–organic polymerization of halogenated molecules on solid surfaces. 24–29 Disordered covalent networks were also examined. 30 The assemblies of symmetric tetratopic molecular building blocks were also extensively explored in the MC studies.…”