$$\hbox {Ag}_{m} \hbox {Rh}_n$$ clusters with $$m+n\le 55$$

نویسندگان

چکیده

Abstract Using a combination of genetic algorithms for the unbiased structure optimization and Gupta many-body potential calculation energetic properties given structure, we determine putative total-energy minima all $$\hbox {Ag}_{m} \hbox {Rh}_n$$ Ag m Rh n clusters with total number atoms $$m+n$$ + up to 55. Subsequently, use various descriptors analyze obtained structural properties. With help similarity function, show that pure Ag Rh are structurally similar sizes around 20 atoms. The same approach gives mixed tend possess larger than clusters. However, $$m\simeq n\ge 25$$ ≃ ≥ 25 , other structures dominate. effective coordination numbers as well radial distributions those indicate there is tendency towards segregation forming an inner part shell. Only few clusters, fairly large atoms, found be particularly stable.

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ژورنال

عنوان ژورنال: Theoretical Chemistry Accounts

سال: 2021

ISSN: ['1432-2234', '1432-881X']

DOI: https://doi.org/10.1007/s00214-021-02736-x