Based on the density-functional theory, this paper studies the geometric and magnetic properties of TinO （n=1-9） clusters. The resulting geometries show that the oxygen atom remains on the surface of clusters and do...Based on the density-functional theory, this paper studies the geometric and magnetic properties of TinO （n=1-9） clusters. The resulting geometries show that the oxygen atom remains on the surface of clusters and does not change the geometry of Tin significantly. The binding energy, second-order energy differences with the size of clusters show that Ti7O cluster is endowed with special stability. The stability of TinO clusters is validated by the recent time-of-flight mass spectra. The total magnetic moments for TinO clusters with n=1-4, 8-9 are constant with 2 and drop to zero at n=5-7. The local magnetic moment and charge partition of each atom, and the density of states are discussed. The magnetic moment of the TinO is clearly dominated by the localized 3d electrons of Ti atoms while the oxygen atom contributes a very small amount of spin in TinO clusters.展开更多
基金supported by the National Natural Science Foundation of China(21103074)Natural Science Foundation of Jiangxi Province,China(20114BAB203010,20132BAB203014)+5 种基金Jiangxi Provincial Department of Science and Technology,China(20111BDH80023)Jiangxi Provincial Education Department,China(GJJ14230)Scientific Research Foundation of Graduate School of Jiangxi Province,China(YC2013-S105)Sponsored Program for Cultivating Youths of Outstanding Ability in Jiangxi Normal University,ChinaYoung Scientist Foundation of Jiangxi Province,China(20133BCB23011)'Gan-po talent 555'Project of Jiangxi Province,China~~
基金supported by the National High Technology Research and Development Program of China (863) (2012AA03A609)National Natural Science Foundation of China (21103074)+1 种基金Jiangxi Provincial Education Department, China (GJJ12190)Sponsored Program for Cultivating Youths of Outstanding Ability in Jiangxi Normal University, China~~
基金supported by the National Natural Science Foundation of China(21463012)Young Scientist Foundation of Jiangxi Province,China(20133BCB23011)“Gan-po talent 555”Project of Jiangxi Province,China~~
基金The project was supported by the North China University of Water Conservancy and Electric Power High-level Experts Scientific Research Foundation,China(201114)Henan Provincial Education Department,China(14A150024)+4 种基金Jiangxi Provincial Education Department,China(GJJ14230)Sponsored Program for Cultivating Youths of Outstanding Ability in Jiangxi Normal University,ChinaYoung Scientist Foundation of Jiangxi Province,China(20133BCB23011)"Gan-Po Talent 555"Project of Jiangxi Province,ChinaNational Natural Science Foundation of China(21103074)~~
基金The project was supported by the National Natural Science Foundation of China(21875096,21763018,21673270)the Natural Science Foundation of Jiangxi Province(20181BAB203016,20181BCD40004).
基金supported by National Natural Science Foundation of China (Grant No 10674113)Program for New Century Excellent Talents in University of China (Grant No NCET-06-0707)Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No 200726)
文摘Based on the density-functional theory, this paper studies the geometric and magnetic properties of TinO （n=1-9） clusters. The resulting geometries show that the oxygen atom remains on the surface of clusters and does not change the geometry of Tin significantly. The binding energy, second-order energy differences with the size of clusters show that Ti7O cluster is endowed with special stability. The stability of TinO clusters is validated by the recent time-of-flight mass spectra. The total magnetic moments for TinO clusters with n=1-4, 8-9 are constant with 2 and drop to zero at n=5-7. The local magnetic moment and charge partition of each atom, and the density of states are discussed. The magnetic moment of the TinO is clearly dominated by the localized 3d electrons of Ti atoms while the oxygen atom contributes a very small amount of spin in TinO clusters.
