Multifaceted thermodynamics of Pb-n (n=16-24) clusters: a case study

TitleMultifaceted thermodynamics of Pb-n (n=16-24) clusters: a case study
Publication TypeJournal Article
Year of Publication2015
AuthorsSusan, A, Kaware, V, Joshi, K
JournalJournal of Physical Chemistry C
Volume119
Issue41
Pagination23698-23707
Date PublishedOCT
ISSN1932-7447
Abstract

Thermodynamic response of small clusters is a challenging area of exploration, both experimentally and theoretically. In this article, we study the thermodynamic behavior of small Pb clusters (size 16-24) using Born-Oppenheimer molecular dynamics. A new ground state structure is reported for Pb-20. Except for Pb-21, all clusters fragment at temperatures above T-m[bulk] and show no signs of melting. Characteristic behavior like restricted diffusion and solid solid transition is discussed in detail. Variation in the isomerization temperature of these clusters is explained using the bond length analysis. Root mean square bond length fluctuations (delta(rms)) along with distribution of atoms about center of mass of the cluster as a function of time and distance-energy (DE) plots are used to bring out the essential features of Pb cluster thermodynamics. Analysis carried out using these parameters, and their interpretation regarding state of the system, are discussed in detail. We highlight that it is not possible to define ``liquid state'' for these small clusters, in the conventional frame of understanding.

DOI10.1021/acs.jpcc.5b05250
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)4.509
Divison category: 
Physical and Materials Chemistry