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Abstract: We demonstrate that the addition of a single carbon impurity leads tosignificant changes in the thermodynamic properties of Ni clusters consistingof more than a hundred atoms. The magnitude of the change induced is dependentupon the parameters of the Ni-C interaction. Hence, thermodynamic properties ofNi clusters can be effectively tuned by the addition of an impurity of aparticular type. We also show that the presence of a carbon impurityconsiderably changes the mobility and diffusion of atoms in the Ni cluster attemperatures close to its melting point. The calculated diffusion coefficientsof the carbon impurity in the Ni cluster can be used for a reliable estimate ofthe growth rate of carbon nanotubes.



Author: Andrey Lyalin, Adilah Hussien, Andrey V. Solov'yov, Walter Greiner

Source: https://arxiv.org/







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