Size dependent structural, electronic, and magnetic properties of ScN (N=2-14) clusters investigated by density functional theory View Full Text


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Article Info

DATE

2014-10-22

AUTHORS

Snehasis Bhunia, Nidhi Vyas, Chandan Sahu, Animesh K. Ojha

ABSTRACT

Structural, electronic, and magnetic properties of ScN (N=2-14) clusters have been investigated using density functional theory (DFT) calculations. Different spin states isomer for each cluster size has been optimized with symmetry relaxation. The structural stability, dissociation energy, binding energy, spin stability, vertical ionization energy, electron affinity, chemical hardness, and size dependent magnetic moment per atom are calculated for the energetically most stable spin isomer for each size. The structural stability for a specific size cluster has been explained in terms of atomic shell closing effect, close packed symmetric structure, and chemical bonding. Spin stability of each cluster size is determined by calculating the value of spin gaps. The maximum value for second-order energy difference is observed for the clusters of size N = 2, 6, 11, and 13, which implies that these clusters are relatively more stable. The magnetic moment per atom corresponding to lowest energy structure has also been calculated. The magnetic moment per atom corresponding to lowest energy structures has been calculated. The calculated values of magnetic moment per atom vary in an oscillatory fashion with cluster size. The calculated results are compared with the available experimental data. More... »

PAGES

2481

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-014-2481-4

DOI

http://dx.doi.org/10.1007/s00894-014-2481-4

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1014470211

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/25337684


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