Iron-based magnetic superhalogens with pseudohalogens as ligands: An unbiased structure search.

Sci Rep 2017 03 22;7:45149. Epub 2017 Mar 22.

Department of Physics, Nanyang Normal University, Nanyang, 473061, China.

We have performed an unbiased structure search for a series of neutral and anionic FeL (L = BO, CN, NO, NO, OH, CH, NH, BH and LiH) clusters using the CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure search method. To probe the superhalogen properties of neutral and anionic FeL clusters, we used density-functional theory with the B3LYP functional to examine three factors, including distribution of extra electron, pattern of bonding and the nature of the ligands. Theoretical results show that Fe(BO), Fe(NO) and Fe(NO) can be classified as magnetic superhalogen due to that their electron affinities even exceed those of the constituent ligands. The magnetic moment of Fe atom is almost entirly maintained when it is decorated with various ligands except for neutral and anionic (LiH). Moreover, the current work is also extended to the salt moieties formed by hyperhalogen/superhalogen anion and Na ion. It is found that these salts against dissociation into Na + FeL are thermodynamic stable except for Na[Fe(OH)]. These results provides a wealth of electronic structure information about FeL magnetic superhalogens and offer insights into the synthesis mechanisms.

Download full-text PDF

Source
http://dx.doi.org/10.1038/srep45149DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5361091PMC
March 2017
6 Reads

Publication Analysis

Top Keywords

neutral anionic
12
structure search
12
unbiased structure
8
anionic fel
8
magnetic superhalogens
8
structure
5
febo feno
4
pattern bonding
4
electron pattern
4
salts dissociation
4
theoretical febo
4
ligands theoretical
4
bonding nature
4
extra electron
4
ion salts
4
anion ion
4
nature ligands
4
dissociation na + fel
4
b3lyp functional
4
thermodynamic stable
4

References

(Supplied by CrossRef)

GL Gutsev et al.
Chem. Phys. 1981

QS Yao et al.
Nanoscale 2016

P Jena et al.
J. Phys. Chem. Lett. 2013

XM Huang et al.
Sci. Rep-uk 2014

SX Li et al.
Sci. Rep-uk 2016

H Hotop et al.
J. Phys. Chem. Ref. Data. 1985

XB Wang et al.
J. Chem. Phys. 2000

DE Bergeron et al.
Science 2004

YL Wang et al.
J. Phys. Chem. A 2010

GL Gutsev et al.
Chem. Phys. Lett. 1984

AI Boldyrev et al.
J. Chem. Phys. 1993

Similar Publications