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Bagrets, A. ; Werner, R. ; Evers, Ferdinand ; Schneider, G. ; Schooss, D. ; Wölfle, P.

Lowering of surface melting temperature in atomic clusters with a nearly closed shell structure

Article

Bagrets, A., Werner, R., Evers, Ferdinand , Schneider, G., Schooss, D. and Wölfle, P. (2010) Lowering of surface melting temperature in atomic clusters with a nearly closed shell structure. Physical Review B 81 (7), 075435.

DOI to cite this document: 10.5283/epub.46201


Abstract

We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte Carlo simulations. Our analysis focuses on closed shell structures with extra atoms. The latter can put the cluster under a significant stress and we argue that typically such a strained system ...

We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte Carlo simulations. Our analysis focuses on closed shell structures with extra atoms. The latter can put the cluster under a significant stress and we argue that typically such a strained system exhibits a reduced energy barrier for (surface) diffusion of cluster atoms. Consequently, also its surface melting temperature, TS, is reduced, so that TS separates from and actually falls well below the bulk value. The proposed mechanism may be responsible for the suppression of the surface melting temperature observed in recent experiments.



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Details

Item typeArticle
Journal or Publication TitlePhysical Review B
PublisherAmerican Physical Society (APS)
Open Access TypeDue to SHERPA/RoMEO
Volume81
Number of Issue or Book Chapter7
Page Range075435
Date24 February 2010
Date of publication02 Jul 2021 11:49
InstitutionsPhysics > Institute of Theroretical Physics > Chair Ferdinand Evers
Identification Number
ValueType
10.1103/PhysRevB.81.075435DOI
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgNo
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-462018
Item ID46201

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