Molecular QCA embedding in microporous materials

TL;DR

This paper introduces a novel approach for molecular QCA wires embedded within microporous materials, leveraging self-assembly and nanoconfinement to enable stable information encoding and transmission.

Contribution

It proposes embedding molecular QCA wires inside microporous matrices, a departure from surface-bound molecules, and demonstrates feasibility through DFT calculations.

Findings

DFT calculations show stable molecular arrangements inside zeolite channels.

Information encoding is feasible within nanoconfined environments.

Self-assembly within pores can form functional QCA wires.

Abstract

We propose a new environment for information encoding and transmission via a novel type of molecular Quantum Dot Cellular Automata (QCA) wire, composed of a single row of head-to-tail interacting 2-dots molecular switches. While most of the research in the field refers to dots-bearing molecules bound on some type of surface, forming a bidimensional array of square cells capable of performing QCA typical functions, we propose here to embed the information bearing elements within the channels of a microporous matrix. In this way molecules would self-assemble in a row as a consequence of adsorption inside the pores of the material, forming an encased wire, with the crystalline environment giving stability and protection to the structure. DFT calculations on a diferrocenyl carborane, previously proposed and synthesized in the literature, were performed both in vacuum and inside the channels of zeolite ITQ-51, indicating that information encoding and trasmission is possible within the nanoconfined environment.