Transition metal doped aluminum clusters: an account of spin

TitleTransition metal doped aluminum clusters: an account of spin
Publication TypeJournal Article
Year of Publication2016
AuthorsSengupta, T, Das, S, Pal, S
JournalJournal of Physical Chemistry C
Volume120
Issue18
Pagination10027-10040
Date PublishedMAY
ISSN1932-7447
Abstract

The influence of spin on the properties of small sized transition metal doped aluminum clusters are investigated in the framework of density functional theory (DFT). Detailed analysis on minimum spin doped aluminum clusters has shown prominent indication of odd even oscillation in various calculated properties, supporting the presence of jellium shell structures within them. However, optimized high spin ground state counterparts, on the other hand, show rather smooth trends consistent with the properties of bulk materials. Resemblance to the bulk transition metals is further reflected in the gradual declining trends of heat of adsorption of CO2 molecule on cluster surface by sequentially changing the dopant atom from scandium to zinc. All the observations are also compared and found to be consistent with the earlier theoretical and experimental findings as obtained in the current literature. The similarities in the properties between atomic clusters and the bulk material is of utter importance and indeed precious considering the promising influence of the acquired information in understanding the process of evolution of nanoparticles from constituent atoms.

DOI10.1021/acs.jpcc.6b00510
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

4.509

Divison category: 
Physical and Materials Chemistry