Di Zhao, Mengqing Hu, Ming Zhou, Mingli Li, Lei Zhang, Irfan Ali Soomro, Feixue Han, Liang Wang, Porun Liu, Yuan Mei, Yun Wang
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Prediction by density functional theory of auxetic behaviour in hydroxyl-terminated Mo2B2MBenes.
Auxetic materials exhibit unique properties, such as enhanced energy absorption and increased shear stiffness, making them beneficial for various applications. In this study, we employ first-principles calculations to investigate the structural, mechanical, and electronic properties of pristine and terminated Mo2B2MBenes. Our findings reveal that some hexagonal Mo2B2(OH)2configurations present a remarkable negative Poisson's ratio, indicating auxetic behaviour. This mechanical response is attributed to its unique bridging coordination of hydroxyl groups. The analysis of their structural and electronic properties establishes a clear correlation between termination type, bond characteristics, and the resulting mechanical properties. Our theoretical results, therefore, provide valuable insights for the design of novel 2D auxetic materials.
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The journal aims to publish papers at the forefront of nanoscale science and technology and especially those of an interdisciplinary nature. Here, nanotechnology is taken to include the ability to individually address, control, and modify structures, materials and devices with nanometre precision, and the synthesis of such structures into systems of micro- and macroscopic dimensions such as MEMS based devices. It encompasses the understanding of the fundamental physics, chemistry, biology and technology of nanometre-scale objects and how such objects can be used in the areas of computation, sensors, nanostructured materials and nano-biotechnology.
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