纳米管表面吸附物有序化的普适性
Universality in adsorbate ordering on nanotube surfaces
摘要：
发展了一种研究小纳米管上相干吸附物统计特性的数值有效的转移矩阵方法。在一个符合文献中从头计算数据的真实微观模型的框架下，研究了（6，0）单壁碳纳米管上钾吸附物的有序化.特别注意到低温下吸附等温线的相变样突变。结果表明，相变过程中的行为符合临界现象理论的普适性假设，与一维伊辛模型中的行为在性质上是一致的。定量的临界行为可以用两个参数来描述。他们的定性连接的相间边界的属性建议，但需要进一步的研究，以发展一个定量的理论。
英文摘要：
Numerically efficient transfer matrix technique for studying statistics of coherent adsorbates on small nanotubes has been developed. In the framework of a realistic microscopic model fitted to the data of ab initio calculations taken from literature sources, the ordering of potassium adsorbate on (6,0) single-walled carbon nanotube has been studied. Special attention has been payed to the phase transition-like abrupt changes seen in the adsorption isotherms at low temperature. It has been found that the behavior during the transitions conforms with the universality hypothesis of the theory of critical phenomena and is qualitatively the same as in the one dimensional Ising model. Quantitatively the critical behavior can be fully described by two parameters. Their qualitative connection with the properties of interphase boundaries is suggested but further research is needed to develop a quantitative theory.
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