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The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes

机译：强大的碳金属附着力对单壁碳纳米管催化成核的重要性

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Density functional theory is used to show that the adhesion between single-walled carbon nanotubes (SWNTs) and the catalyst particles from which they grow needs to be strong to support nanotube growth. It is found that Fe, Co, and Ni, commonly used to catalyze SWNT growth, have larger adhesion strengths to SWNTs than Cu, Pd, and Au and are therefore likely to be more efficient for supporting growth. The calculations also show that to maintain an open end of the SWNT it is necessary that the SWNT adhesion strength to the metal particle is comparable to the cap formation energy of the SWNT end. This implies that the difference between continued and discontinued SWNT growth to a large extent depends on the carbon-metal binding strength, which we demonstrate by molecular dynamics (MD) simulations. The results highlight that first principles computations are vital for the understanding of the binding strength's role in the SWNT growth mechanism and are needed to get accurate force field parameters for MD.
机译：密度泛函理论用于表明单壁碳纳米管（SWNT）与从中生长碳纳米管的催化剂颗粒之间的粘附力必须强以支持纳米管的生长。发现通常用于催化SWNT生长的Fe，Co和Ni比Cu，Pd和Au具有更大的对SWNT的粘附强度，因此可能更有效地支持生长。该计算还表明，为了保持SWNT的开口端，必须使SWNT对金属颗粒的粘附强度与SWNT端的盖形成能相当。这意味着SWNT连续生长和非连续生长之间的差异在很大程度上取决于碳-金属结合强度，我们通过分子动力学（MD）模拟证明了这一点。结果表明，第一原理计算对于理解结合强度在单壁碳纳米管生长机制中的作用至关重要，并且对于获得精确的MD力场参数也是必需的。

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