Ab initio Molecular Dynamics Simulations of Field-Coupled Nanocomputing Molecules

Author:

Ardesi YuriORCID,Gaeta AlessandroORCID,Beretta GiulianaORCID,Piccinini GianlucaORCID,Graziano MariagraziaORCID

Abstract

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.

Publisher

Journal of Integrated Circuits and Systems

Subject

Electrical and Electronic Engineering

Cited by 11 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Unveiling field-coupled nanocomputing: Leaning molecules to shape readable bits;Nano Research;2024-07-12

2. Unveiling Charge Dynamics in Molecular Field-Coupled Nanocomputing;2024 IEEE 24th International Conference on Nanotechnology (NANO);2024-07-08

3. Modeling Molecules for Field-Coupled Nanocomputing Circuit Design;2024 IEEE 24th International Conference on Nanotechnology (NANO);2024-07-08

4. Addressing multi-molecule field-coupled nanocomputing for neural networks with SCERPA;Journal of Computational Electronics;2024-06-12

5. Technology-Aware Simulation for Prototyping Molecular Field-Coupled Nanocomputing;IEEE Transactions on Nanotechnology;2024

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