Development of the Quantum Diffusion Model for Impurity H Atoms in low Dimensional Nanosystems

The quantum diffusion model for impurity atoms in low-dimensional nanosystems has been developed with software for calculating the quantum diffusion coefficients for impurity atoms in materials at different temperatures. The temperature dependence of the quantum diffusion of hydrogen and deuterium on the ice surface is calculated, which shows that it is very close to a straight line in logarithmic coordinates. It has been shown that the quantum diffusion coefficient of hydrogen is about 35 times greater than the diffusion coefficient of deuterium at the temperature of 10 K. The developed model was used to calculate the dependence of the hydrogen quantum diffusion coefficient in a graphone on temperature. It has been established that at temperatures above 200 K, thermally activated diffusion of H begins to dominate, and at temperatures below 150 K, diffusion of hydrogen in graphone occurs by tunneling.

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The authors declare no conflict of interest.

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The datasets used in this study are openly available at [repository link] and the source code is available on GitHub at [GitHub link].

This work did not receive any external funding.