Liza Nishattasnim, Coe Daniel J, Lu Yuhui, Blair Enrique P
Department of Electrical and Computer Engineering, Baylor University, Waco, Texas, USA.
J Comput Chem. 2024 Mar 15;45(7):392-404. doi: 10.1002/jcc.27247. Epub 2023 Nov 28.
Molecular quantum-dot cellular automata (QCA) is a low-power computing paradigm that may offer ultra-high device densities and THz-speed switching at room temperature. A single mixed-valence (MV) molecule acts as an elementary QCA device known as a cell. Cells coupled locally via the electrostatic field form logic circuits. However, previously-synthesized ionic MV molecular cells are affected by randomly-located, nearby neutralizing counterions that can bias device states or change device characteristics, causing incorrect computational results. This ab initio study explores how non-biasing counterions affect individual molecular cells. Additionally, we model two novel neutral, zwitterionic MV QCA molecules designed to avoid biasing and other undesirable counterionic effects. The location of the neutralizing counterion is controlled by integrating one counterion into each cell at a well-defined, non-biasing location. Each zwitterionic QCA candidate molecule presented here has a fixed, integrated counterion, which neutralizes the mobile charges used to encode the device state.
分子量子点细胞自动机（QCA）是一种低功耗计算范式，它可能在室温下提供超高的器件密度和太赫兹速度的开关。单个混合价（MV）分子充当称为细胞的基本QCA器件。通过静电场局部耦合的细胞形成逻辑电路。然而，先前合成的离子MV分子细胞受到随机定位的附近中和抗衡离子的影响，这些抗衡离子会使器件状态产生偏差或改变器件特性，导致计算结果错误。这项从头算研究探讨了无偏抗衡离子如何影响单个分子细胞。此外，我们对两个新型中性两性离子MV QCA分子进行了建模，旨在避免偏置和其他不良抗衡离子效应。通过将一个抗衡离子整合到每个细胞中一个明确的、无偏置的位置来控制中和抗衡离子的位置。这里展示的每个两性离子QCA候选分子都有一个固定的、整合的抗衡离子，它中和用于编码器件状态的移动电荷。
