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首页> 外文期刊>Physical review >Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
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Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

机译：碳与过渡金属相互作用的原子模拟的紧密结合势：在Ni-C系统中的应用

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We present a tight-binding potential for transition metals, carbon, and transition-metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s and p electrons of carbon and the d electrons of the transition metal, is used to obtain a transferable tight-binding model of the carbon-carbon, metal-metal, and metal-carbon interactions applicable to binary systems. The Ni-C system is more specifically discussed. The successful validation of the potential for different atomic configurations indicates a good transferability of the model and makes it a good choice for atomistic simulations sampling a large configuration space. This approach appears to be very efficient to describe interactions in systems containing carbon and transition-metal elements. By way of example, we present results concerning the epitaxial growth of graphene sheets on (111) Ni surfaces, as well as the catalytic nucleation of carbon nanotubes.
机译：我们展示了过渡金属，碳和过渡金属碳化物的紧密结合潜力，该潜力已通过系统的拟合程序进行了优化。包括碳的s和p电子以及过渡金属的d电子在内的最小基础用于获得适用于二元体系的碳-碳，金属-金属和金属-碳相互作用的可转移紧密结合模型。详细讨论了Ni-C系统。成功验证不同原子构型的电势表明该模型具有良好的可传递性，使其成为对大型结构空间进行采样的原子模拟的理想选择。这种方法对于描述含碳和过渡金属元素的系统中的相互作用似乎非常有效。举例来说，我们提出了关于石墨烯片在（111）Ni表面上外延生长以及碳纳米管催化成核的结果。

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