Raphael M. Tromer , Marcelo L. Pereira Júnior , Luiz. A. Ribeiro Júnior , Douglas S. Galvão
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引用次数: 0
Abstract
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC). Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and germanium MAC analogs. Typical unit cells contain more than 600 atoms. We also considered their corresponding nanotube structures. The cohesion energy values for MASi and MAGe are approximately 3.0 eV/atom lower than the energy ordering of silicene and germanene, respectively. Their electronic behavior varies from metallic to small band gap semiconductors. Since silicene, germanene, and MAC have already been experimentally realized, the corresponding MAC-like versions we propose are within our present synthetic capabilities.
单层无定形碳（MAC）的合成最近取得了突破性进展。在此，我们使用 ab initio (DFT) 分子动力学模拟来研究硅和锗 MAC 类似物。典型的单元格包含 600 多个原子。我们还考虑了它们相应的纳米管结构。MASi 和 MAGe 的内聚能值分别比硅烯和锗烯的能级低约 3.0 eV/原子。它们的电子行为从金属到小带隙半导体各不相同。由于硅烯、锗烯和 MAC 已经在实验中实现，我们提出的相应的类 MAC 版本也在我们目前的合成能力范围之内。
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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