Structural, electronic, and magnetic properties of AunGd （n = 6-15） small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simul...Structural, electronic, and magnetic properties of AunGd （n = 6-15） small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simulations. The calculated binding energies indicate that after doping a Gd atom AunGd cluster is obviously more stable than a pure AUn＋l cluster. Au6Gd with the quasiplanar structure has a largest magnetic moment of 7.421 gB. The Gd-4f electrons play an important role in determining the high magnetic moments of AunGd clusters, but in Au6Gd and Aul2Gd clusters the unignorable spin polarized effects from the Au-6s and Au-5d electrons further enhance their magnetism. The HOMO-LUMO （here, HOMO and LUMO stand for the highest occupied molecular orbital, and the lowest unoccupied molecular orbital, respectively） energy gaps of munGd clusters are smaller than those of pure AUn＋l clusters, indicating that AunGd clusters have potential as new catalysts with enhanced reactivity.展开更多
基金Project supported by the National Basic Research Program of China(Grant No.2014CB643703)the National Natural Science Foundation of China(Grant Nos.11464008 and 51401060)+1 种基金the Natural Science Foundation of Guangxi Zhuang Autonomous Region,China(Grant Nos.2014GXNSFGA118001 and 2016GXNSFGA380001)the Guangxi Provincial Key Laboratory of Information Materials(Grant Nos.1210908-215-Z and 131022-Z)
文摘Structural, electronic, and magnetic properties of AunGd （n = 6-15） small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simulations. The calculated binding energies indicate that after doping a Gd atom AunGd cluster is obviously more stable than a pure AUn＋l cluster. Au6Gd with the quasiplanar structure has a largest magnetic moment of 7.421 gB. The Gd-4f electrons play an important role in determining the high magnetic moments of AunGd clusters, but in Au6Gd and Aul2Gd clusters the unignorable spin polarized effects from the Au-6s and Au-5d electrons further enhance their magnetism. The HOMO-LUMO （here, HOMO and LUMO stand for the highest occupied molecular orbital, and the lowest unoccupied molecular orbital, respectively） energy gaps of munGd clusters are smaller than those of pure AUn＋l clusters, indicating that AunGd clusters have potential as new catalysts with enhanced reactivity.
