Energetics and local spin magnetic moment of single 3,4d impurities encapsulated in an icosahedral Au12 cage

Authors

Shan-Ying Wang, Tohoku University, Tsinghua University
Jing-Zhi Yu, Tohoku University
Hiroshi Mizuseki, Tohoku University
Qiang Sun, Virginia Commonwealth University
Chong-Yu Wang, Tsinghua University
Yoshiyuki Kawazoe, Tohoku University

Document Type

Article

Original Publication Date

2004

Journal/Book/Conference Title

Physical Review B

Volume

70

Issue

16

DOI of Original Publication

10.1103/PhysRevB.70.165413

Comments

Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.70.165413

Date of Submission

May 2015

Abstract

The energetics and local spin magnetic moment of a single 3,4d impurity (Sc-Ni, Y-Pd) encapsulated in an icosahedral Au12 cage have been studied theoretically by using a real-space first-principles cluster method with generalized gradient approximation for exchange-correlation functional. The relativistic effect is considered by scalar relativistic pseudopotentials. All doped clusters show unexpected large relative binding energies compared with icosahedral Au13cluster. The smallest and the largest values appear at Pd and Zr, 2.186 and 7.791eV per cluster, respectively, indicating doping could stabilize the icosahedral Au12 cage and promote the formation of a new binary alloy cluster. Comparatively large magnetic moments are observed for 3d elements Cr, Mn, Fe, Co, and Ni (2.265, 3.512, 3.064, 1.947, and 0.943μB), and 4d elements Tc, Ru, and Rh (0.758, 1.137, and 0.893μB). The density of states and the relativistic effects on electronic structure are discussed.

Rights

Wang, S.-Y., Yu, J.-Z., Mizuseki, H., et al. Energetics and local spin magnetic moment of single 3,4d impurities encapsulated in an icosahedral Au12 cage. Physical Review B, 70, 165413 (2004). Copyright © 2004 American Physical Society.

Is Part Of

VCU Physics Publications