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

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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.

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Acknowledgments

SB and AKO are thankful to the Council of Scientific and Industrial Research (CSIR) for providing financial support through project grant number No. 03(1179)/10/EMR-II. NV would like to acknowledge DST, New Delhi, India for granting Fast-Track Fellowship.

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Authors and Affiliations

  1. Department of Physics, Motilal Nehru National Institute of Technology, Allahabad, 211004, India

    Snehasis Bhunia & Animesh K. Ojha

  2. Department of Chemistry, Indian Institute of Technology Bombay, Powai, 400076, India

    Nidhi Vyas

  3. Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India

    Chandan Sahu

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  1. Snehasis Bhunia
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  2. Nidhi Vyas
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  3. Chandan Sahu
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  4. Animesh K. Ojha
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Correspondence to Animesh K. Ojha.

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Bhunia, S., Vyas, N., Sahu, C. et al. Size dependent structural, electronic, and magnetic properties of ScN (N=2-14) clusters investigated by density functional theory. J Mol Model 20, 2481 (2014). https://doi.org/10.1007/s00894-014-2481-4

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