# Metastable Monolayer Formation through a Connector Structure

## TL;DR

This paper presents a computational method to intentionally grow metastable surface structures of organic molecules on inorganic substrates using a connector structure.

## Contribution

A novel computational procedure is introduced to achieve metastable surface structures through controlled temperature and pressure changes.

## Key findings

- A connector structure enables the growth of metastable surface polymorphs from thermodynamic equilibrium.
- Specific temperature and pressure changes significantly increase the yield of the target metastable structure.
- The method is demonstrated using kinetic Monte Carlo simulations on a simplified interface system.

## Abstract

The intentional growth of metastable surface structures
of organic
molecules adsorbed on inorganic substrates is a challenging task.
It is usually unclear which kinetic mechanism leads to the metastable
surface polymorph after a deposition experiment. In this work, we
computationally investigate a growth procedure that allows to intentionally
grow a defined metastable surface structure starting from thermodynamic
equilibrium. This procedure is applicable to organic–inorganic
interface systems that exhibit a thermodynamically stable connector structure that can be exploited to grow the metastable
target structure. With specific temperature and pressure changes in
the system, a significant yield of the target polymorph can be achieved.
We demonstrate this procedure on a simplified microscopic interface
system of rectangular molecules adsorbing on a square lattice substrate
with kinetic Monte Carlo growth simulations.