Premium
Inside Cover, Volume 34, Issue 6
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23253
Subject(s) - cover (algebra) , combinatorics , volume (thermodynamics) , cluster (spacecraft) , physics , crystallography , mathematics , chemistry , computer science , thermodynamics , engineering , programming language , mechanical engineering
The cover shows how the segregation of atoms to the surface of the binary rare‐gas cluster varies with both the atomic size ratio (vertical arrow, σ BB /σ AA ) and the relative strength of the pair interactions (horizontal arrow, ϵ BB /ϵ AA ); σ BB /σ AA = 1.0, 1.02, 1.04, 1.06, and 1.08, and ϵ BB /ϵ AA = 1.0, 1.15, 1.25, 1.35, and 1.45. The work by Jorge M. C. Marques and Francisco B. Pereira on page 505 employs an evolutionary algorithm to search for the global minimum structure of mixed Ar‐Kr, Ar‐Xe, and Kr‐Xe clusters modeled with different potential functions. The influence of key features of the potential (e.g., σ BB /σ AA or ϵ BB /ϵ AA ) on both structural and energetic properties of the clusters are assessed.