Bi-Functional On-Surface Molecular Assemblies Predicted From a Multifaceted Computational Approach
Bi-Functional On-Surface Molecular Assemblies Predicted From a Multifaceted Computational Approach
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从多方面计算方法预测的双功能表面分子组装体
DOI：
10.1002/apxr.202200019
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发表时间：
2022
期刊：
影响因子：
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通讯作者：
Daniel M. Packwood
中科院分区：
文献类型：
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作者：
Tsurumi Naoaki;Tsuji Yuta;Baba Taiki;Murata Hiroyuki;Masago Noriyuki;Yoshizawa Kazunari;Daniel M. Packwood
分子自组装不会成为构建纳米材料的常规方法，除非我们预测这一过程结果的能力得到显着提高。即使这样，实现具有新功能的分子组装的可靠策略也需要为特定的器件应用构建纳米材料。本文基于整合了多种最先进方法的多方面计算方法，预测可以通过在酞菁配体中引入不对称性的简单策略来实现金属酞菁分子的双功能表面组装。这种双功能性源于组装体内的反铁磁有序和局部波动磁矩的存在，并且具有作为纳米器件中的非高斯噪声源的潜在应用。
Molecular self‐assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, reliable strategies for realizing molecular assemblies with novel functionality are required for building nanomaterials for specific device applications. On the basis of a multifaceted computational approach that integrates several state‐of‐the‐art methods, this paper predicts that bi‐functional on‐surface assemblies of metal phthalocyanine molecules can be realized through the simple strategy of introducing asymmetry into the phthalocyanine ligands. This bi‐functionality arises from a combination of antiferromagnetic ordering within the assembly and presence of locally fluctuating magnetic moments, and has potential applications as non‐Gaussian noise sources in nanodevices.