Computational modelling of surfaces and interfaces of nanoobjects. | Механика | композиционных | материалов и конструкций
> Том 7 > №3 / 2001 / Страницы: 288-310

Computational modelling of surfaces and interfaces of nanoobjects.


The results presented in the paper do not pretend to exhibit an exhausted picture of the QCh approaches to the surface study. The review is limited to the data obtained by the author team only. One of the reasons of doing so was a wish to show how far and how deep is possible to go on the way of a self-consistent exploitation of the QCh approach oriented at the solution of technologically important material problems. Having chosen the approach, we have been aimed at its exhausted exploring to understand how well the considered nanoscale objects reflect a macroscopic reality of material science. On the other hand, we wished to get the real depth of the approach ability. Looking at the data obtained from this viewpoint, one can conclude that when the model cluster is really structurally complete the QCh approach reproduces the fundamental structural and electronic properties of the real surface quite well. Due to this, not enlarging the cluster size itself is seen as the approach weak point. In the majority of cases, the cluster sizes provided by the modern QCh tools are quite sufficient to disclose the fundamental properties of the surface. Sizing is important if only some coherency in properties is looked for. More important is inability to take into account temperature and time as real parameters of any technological process. Incorporation of the QCh results into modern MD techniques seems to be a promising way to the problem solution.

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