Notwithstanding the increasing interest in Molecular Quantum-Dot Cellular Automata (MQCA) as emerging devices for computation, a characterization of their behavior from an electronic standpoint is not well-stated. Devices are typically analyzed with quantum physics-based approaches which are far from the electronic engineering world and make it difficult to design, simulate and fabricate molecular devices. In this work, we define new figures of merits to characterize the molecules, which are based on the post-processing of results obtained from ab initio simulations. We define the Aggregated Charge (AC), the electric-field generated at the receiver molecule (EFGR), the Vin–Vout and Vin–AC transcharacteristics (VVT and VACT), the Vout maps (VOM) and the MQCA cell working zones (CWZ). These quantities are compatible with an electronic engineering point of view and can be used to analyze the capability of molecules to propagate information. We apply and verify the methodology to three molecules already proposed in the literature for MQCA and we state to which extent these molecules can be effective for computation. The adopted methodology provides the quantitative characterization of the molecules necessary for digital designers, to design digital circuits, and for technologists, to the future fabrication of MQCA devices.

Field‐coupled nanocomputing represents one of the possible proposals for the post‐Complementary Metal Oxide Semiconductor (CMOS) scenario. Contrarily to standard technology, the information is not propagated using electron transport, but via field interactions among single elements. The molecular quantum‐dot cellular automata (QCA) is one of the most promising implementations; redox centres of oxidised molecules are used to concentrate charges. Coulomb interaction between redox centres enables the information propagation. The necessity for charge transport is overcome, entailing very low power consumption notwithstanding the nanometric size and the very high expected operating frequency. Nevertheless, as the Coulomb interaction strongly depends on the distance between charges, the position of each molecule plays a relevant role in the interaction. This work investigates the information propagation of a possible molecular wire thiolated on a non‐ideal gold surface, where the intermolecular distance may vary due to the surface roughness and possible defects introduced in the formation of the molecular wire. The efficiency of the information transfer is analysed with the aim of providing significant constrains and suggestions for future fabrication steps.

The molecular Field-Coupled Nanocomputing (FCN) is a promising implementation of the Quantum-dot Cellular Automata (QCA) paradigm for future low-power digital electronics. However, most of the literature assumes all the QCA devices as possible molecular FCN devices, ignoring the molecular physics. Indeed, the electrostatic molecular characteristics play a relevant role in the interaction and consequently influence the functioning of the circuits. In this work, by considering three reference molecular species, namely neutral, oxidized, and zwitterionic, we analyze the fundamental devices, aiming to clarify how molecule physics impacts architectural behavior. We thus examine through energy analysis the fundamental cell-to-cell interactions involved in the layouts. Additionally, we simulate a set of circuits using two available simulators: SCERPA and QCADesigner. In fact, ignoring the molecular characteristics and assuming the molecules copying the QCA behavior lead to controversial molecular circuit proposals. This work demonstrates the importance of considering the molecular type during the design process, thus declaring the simulators working scope and facilitating the assessment of molecular FCN as a possible candidate for future digital electronics.

Among all the possible technologies proposed for post-CMOS computing, molecular field-coupled nanocomputing (FCN) is one of the most promising technologies. The information propagation relies on electrostatic interactions among single molecules, overcoming the need for electron transport, significantly reducing energy dissipation. The expected working frequency is very high, and high throughput may be achieved by introducing an efficient pipeline of information propagation. The pipeline could be realized by adding an external clock signal that controls the propagation of data and makes the transmission adiabatic. In this article, we extend the Self-Consistent Electrostatic Potential Algorithm (SCERPA), previously introduced to analyze molecular circuits with a uniform clock field, to clocked molecular devices. The single-molecule is analyzed by ab initio calculations and modeled as an electronic device. Several clocked devices have been partitioned into clock zones and analyzed: the binary wire, the bus, the inverter, and the majority voter. The proposed modification of SCERPA enables linking the functional behavior of the clocked devices to molecular physics, becoming a possible tool for the eventual physical design verification of emerging FCN devices. The algorithm provides some first quantitative results that highlight the clocked propagation characteristics and provide significant feedback for the future implementation of molecular FCN circuits.

Molecular Field-Coupled Nanocomputing (FCN) represents one of the most promising solutions to overcome the issues introduced by CMOS scaling. It encodes the information in the molecule charge distribution and propagates it through electrostatic intermolecular interaction. The need for charge transport is overcome, hugely reducing power dissipation.At the current state-of-the-art, the analysis of molecular FCN is mostly based on quantum mechanics techniques, or ab initio evaluated transcharacteristics. In all the cases, studies mainly consider the position of charges/atoms to be fixed. In a realistic situation, the position of atoms, thus the geometry, is subjected to molecular vibrations. In this work, we analyse the impact of molecular vibrations on the charge distribution of the 1,4-diallyl butane. We employ Ab Initio Molecular Dynamics to provide qualitative and quantitative results which describe the effects of temperature and electric fields on molecule charge distribution, taking into account the effects of molecular vibrations. The molecules are studied at near-absolute zero, cryogenic and ambient temperature conditions, showing promising results which proceed towards the assessment of the molecular FCN technology as a possible candidate for future low-power digital electronics. From a modelling perspective, the diallyl butane demonstrates good robustness against molecular vibrations, further confirming the possibility to use static transcharacteristics to analyse molecular circuits.

The recent growth of Artificial Neural Networks fueled the design of numerous Artificial Intelligence (AI) dedicated hardware implementations. High power dissipation, computational complexity, and large area footprints currently limit CMOS based real-time embedded AI applications. In this work, we design and simulate through SPICE, for the first time, an artificial analog neuron based on the molecular Field-Effect Transistor (molFET) technology. MolFETs are described by a circuital model whose physical characteristics are extracted from atomistic simulations. The designed neuron is a single column of a crossbar-like circuit representing a layer of seven parallel neurons. The drain currents sum up in a soma-like circuit - modelled through a comparator - and trigger the output pulses. We demonstrate the advantages of the molFET in terms of area, power, and speed by comparing it with a conventional MOSFET implementation. The results confirm the molecular technology is a promising candidate for accomplishing high neuron throughput capability and massive redundancy, still providing high energy efficiency. The obtained results foster further investigation of molFET technology both at the device and circuit level.