The impurity effect at the cubic iron nanocluster growth

ABSTRACT

The influence of impurity atoms into energy of increasing cubic iron nanocluster upon joining of the additional iron atom from the environment was studied by the method of molecular mechanics using Lennard-Jones potential. We established that the energy of the system depends on the mutual arrangement of impurity atoms and additional iron atom in increasing cluster. Were calculated most energetically favorable configurations of iron atom, which correspond to increasing of the nanocluster because of adhesion. The conditions of stability of the FCC nanocluster as to an influence of the interstitial and substitutional impurities were estimated.

The study could be useful for nanoclusters designing for a medicine, biology and NEMS.

KEYWORDS:

• Energy
• impurity atom
• iron
• molecular mechanics method
• nanocluster

PACS:

• 61.46.-w
• 61.46.Bc
• 61.46.Km

List of abbreviations

FCC–face-centered cubic

Competing interests

The authors declare that they have no competing interests.

Authors' contributions

AVN formulated the main idea of investigation and wrote the manuscript. AVN is also responsible for all aspects of the work. He also revised the manuscript for important intellectual content.

NVB performed all calculations of the models and contributed to obtaining and interpreting data. All authors read and approved the final manuscript.