DOI: 10.1063/1.1445113. Scanning the potential energy surface of iron clusters: A novel search strategy

Scanning the potential energy surface of iron clusters: A novel search strategy

10.1063/1.1445113

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A new methodology for finding the low-energy structures of transition metal clusters is developed. A two-step strategy of successive density functional tight binding (DFTB) and density functional theory (DFT) investigations is employed. The cluster configuration space is impartially searched for candidate ground-state structures using a new single-parent genetic algorithm [I. Rata et al., Phys. Rev. Lett. 85, 546 (2000)] combined with DFTB. Separate searches are conducted for different total spin states. The ten lowest energy structures for each spin state in DFTB are optimized further at a first-principles level in DFT, yielding the optimal structures and optimal spin states for the clusters. The methodology is applied to investigate the structures of Fe4, Fe7, Fe10, and Fe19 clusters. Our results demonstrate the applicability of DFTB as an efficient tool in generating the possible candidates for the ground state and higher energy structures of iron clusters. Trends in the physical properties of iron clusters are also studied by approximating the structures of iron clusters in the size range n=2–26 by Lennard-Jones-type structures. We find that the magnetic moment of the clusters remains in the vicinity of 3μB/atom over this entire size range.

Authors 6

P. Bobadova-Parvanova (first)
K. A. Jackson (additional)
S. Srinivas (additional)
M. Horoi (additional)
C. Köhler (additional)
G. Seifert (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:24 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:07 a.m.)
Indexed	3 months, 4 weeks ago (April 27, 2025, 7:04 a.m.)
Issued	23 years, 5 months ago (March 1, 2002)
Published	23 years, 5 months ago (March 1, 2002)
Published Print	23 years, 5 months ago (March 1, 2002)

Funders 0

None

BibTeX

@article{Bobadova_Parvanova_2002, title={Scanning the potential energy surface of iron clusters: A novel search strategy}, volume={116}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1445113}, DOI={10.1063/1.1445113}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bobadova-Parvanova, P. and Jackson, K. A. and Srinivas, S. and Horoi, M. and Köhler, C. and Seifert, G.}, year={2002}, month=mar, pages={3576–3587} }

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