02183nas a2200157   4500008004100000022001400041245013700055210006900192260012500261300001100386490000800397520145400405100001601859700001801875856013201893       2014                        eng d  a0021-960600aRationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters0 aRationalizing the role of structural motif and underlying electr  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScAPR  a1543070 v1403 a<p>Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al-36 which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature. (C) 2014 AIP Publishing LLC.</p>1 aSusan, Anju1 aJoshi, Kavita  uhttps://library.ncl.res.in/content/rationalizing-role-structural-motif-and-underlying-electronic-structure-finite-temperature-0