Monoxides of small terbium clusters: A density functional theory investigation
Abstract
To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the firstprinciples calculations on Tb{sub n}O (n = 114) clusters. The capping of an oxygen atom on one trigonalfacet of Tb{sub n} structures is always favored energetically, which can significantly improve the structural stability. The farinfrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of Tb{sub n}O clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the Ocoordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide Tb{sub n}O clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].
 Authors:
 School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)
 Publication Date:
 OSTI Identifier:
 22415419
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC CLUSTERS; ATOMS; DENSITY FUNCTIONAL METHOD; FAR INFRARED RADIATION; INFRARED SPECTRA; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETIZATION; OXYGEN; PHASE STABILITY; TERBIUM; TERBIUM OXIDES; VIBRATIONAL STATES
Citation Formats
Zhang, G. L., Yuan, H. K., Email: yhk10@swu.edu.cn, Chen, H., Kuang, A. L., Li, Y., Wang, J. Z., and Chen, J. Monoxides of small terbium clusters: A density functional theory investigation. United States: N. p., 2014.
Web. doi:10.1063/1.4904288.
Zhang, G. L., Yuan, H. K., Email: yhk10@swu.edu.cn, Chen, H., Kuang, A. L., Li, Y., Wang, J. Z., & Chen, J. Monoxides of small terbium clusters: A density functional theory investigation. United States. doi:10.1063/1.4904288.
Zhang, G. L., Yuan, H. K., Email: yhk10@swu.edu.cn, Chen, H., Kuang, A. L., Li, Y., Wang, J. Z., and Chen, J. 2014.
"Monoxides of small terbium clusters: A density functional theory investigation". United States.
doi:10.1063/1.4904288.
@article{osti_22415419,
title = {Monoxides of small terbium clusters: A density functional theory investigation},
author = {Zhang, G. L. and Yuan, H. K., Email: yhk10@swu.edu.cn and Chen, H. and Kuang, A. L. and Li, Y. and Wang, J. Z. and Chen, J.},
abstractNote = {To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the firstprinciples calculations on Tb{sub n}O (n = 114) clusters. The capping of an oxygen atom on one trigonalfacet of Tb{sub n} structures is always favored energetically, which can significantly improve the structural stability. The farinfrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of Tb{sub n}O clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the Ocoordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide Tb{sub n}O clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].},
doi = {10.1063/1.4904288},
journal = {Journal of Chemical Physics},
number = 24,
volume = 141,
place = {United States},
year = 2014,
month =
}

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