Acta Metall Sin  1997, Vol. 33 Issue (8): 791-796    DOI:

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STUDY ON THE EXCHANGE SPLITTING AND MAGNETISM OF IRON CLUSTERS

LI Hua; DONG Jianmin; MEI Lianmpo; HU Jifan; GAO Ruwei; DING Xuehou (Shandong University; Jinan 250100) (Manuscript received 1996-08-26; in revised form 1996- 12-26)

LI Hua; DONG Jianmin; MEI Lianmpo; HU Jifan; GAO Ruwei; DING Xuehou (Shandong University; Jinan 250100) (Manuscript received 1996-08-26; in revised form 1996- 12-26). STUDY ON THE EXCHANGE SPLITTING AND MAGNETISM OF IRON CLUSTERS. Acta Metall Sin, 1997, 33(8): 791-796.

Abstract References Related Articles Recommended Metrics Download:  PDF(511KB)  Export:  BibTeX | EndNote (RIS)       Abstract  The electronic structures of cluster Fe8 with D6h symmetry and Fe15 with Oh symmetry have been studied by MS-Xα method. The results show that (1) The exchange splittings of the d-band and the magnetic moments of the Fe-atoms are different in the two clusters; (2) The charge distribution in both clusters is not uniform, showing that the electrons are transferred from peripheral atoms to inner atoms, and the spin-direction (up or down) of the electrons transferred is in accordance with the symmetric characteristics of the clusters. Key words:  iron atom cluster      electronic structure      symmetry      exchange splitting      Received:  18 August 1997      Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors URL:  https://www.ams.org.cn/EN/     OR     https://www.ams.org.cn/EN/Y1997/V33/I8/791 1 Herbst J F, Croat J J, Lee R W, Yeion W B. J Apd Phys, 1982; 53. 250 2 Slater J C. Adv Quantum Chem, 1972, 6:1,Johnson K H. Adv Quantum Chem,1973; 7: 143 4 Slater J C. Quantum Theory of Molecules and Sohde. Vol.II, New York: McGraw-Hill, 1974:1034 Schwarz K. Phys Rev, 1972, 5B: 2466 5 Yang Chiang Y, Johnson K H, Salahub D R, Kaspar J, Messmer R P. Phys Rev, 1981; 24B: 5673 6 Callaway J, Wang C S. Phys Rev, 1977; 15B: 298, 16B: 2095 Callaway J, Wang C S. Phys Rev, 1977; 16B: 2095 7 Burzo E, Oswala E, Huang M Q, Boltich E, Wallance W E. J Apd Phys, 1985; 57: 4109 [1] HUANGFU Hao, WANG Zilong, LIU Yongli, MENG Fanshun, SONG Jiupeng, QI Yang. A First Principles Investigation of W1 - x Ir x Alloys: Structural, Electronic, Mechanical, and Thermal Properties[J]. 金属学报, 2022, 58(2): 231-240. [2] WANG Shuo, WANG Junsheng. Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study[J]. 金属学报, 2022, 58(10): 1325-1333. [3] LUO Wenze, HU Long, DENG Dean. Numerical Simulation and Development of Efficient Calculation Method for Residual Stress of SUS316 Saddle Tube-Pipe Joint[J]. 金属学报, 2022, 58(10): 1334-1348. [4] Liqun CHEN, Zhengchen QIU, Tao YU. Effect of Ru on the Electronic Structure of the [100](010) Edge Dislocation in NiAl[J]. 金属学报, 2019, 55(2): 223-228. [5] Zhenliang LI,Fei LIU,Aiping YUAN,Baoyu DUAN,Xiaowei LI,Yiming LI. EFFECTS OF ROLLING DEFORMATION ON TEXTURE AND LPSO PHASE OF SPRAY-DEPOSITED MAGNESIUM ALLOYS CONTAINING Nd[J]. 金属学报, 2016, 52(8): 938-944. [6] Jinbao LIN,Weijie REN,Xinyi WANG. RESEARCH ON THE TENSION-COMPRESSION ASYM-METRY OF AS-EXTRUDED ZK60 MAGNESIUM ALLOYS AT ROOM TEMPERATURE[J]. 金属学报, 2016, 52(3): 264-270. [7] MAO Pingli, YU Bo, LIU Zheng, WANG Feng, JU Yang. FIRST-PRINCIPLES CALCULATION OF ELECTRONIC STRUCTURE AND ELASTIC PROPERTY OF AB2 TYPE INTERMETALLICS IN Mg-Zn-Ca ALLOY[J]. 金属学报, 2013, 49(10): 1227-1233. [8] ZHOU Dianwu LIU Jinshui XU Shaohua PENG Ping. FIRST–PRINCIPLE CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF Al2Sr AND Mg2Sr PHASES[J]. 金属学报, 2011, 47(10): 1315-1320. [9] ZHOU Dianwu XU Shaohua ZHANG Fuquan PENG Ping LIU Jinshui. FIRST-PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB2 TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY[J]. 金属学报, 2010, 46(1): 97-103. [10] ZHANG Guoying ZHANG Hui FANG Geliang YANG Lina. ELECTRONIC STRUCTURE OF DIFFERENT REGIONS AND ANALYSIS OF STRESS CORROSION MECHANISM OF Al--Zn--Mg--Cu ALLOYS[J]. 金属学报, 2009, 45(6): 687-691. [11] LIANG Chu; XU Lingyan; YAO Chunxian; LAN Zhiqiang; LI Guangxu; GUO Jin. First-Principles Investigation on Effect of Co On Hydrogen Storage Properties of ZrMn2 Alloy[J]. 金属学报, 2008, 44(3): 351-356 . [12] Liu Guili. The study on Ti alloys stress corrosion mechanicby recursion method[J]. 金属学报, 2007, 43(3): 249-253 . [13] TAO Huijin; XIE Youqing; PENG Hongjian; YU Fangxin; LIU Ruifeng; LI Xiaobo. Temperature Dependence of tom States and Physical Properties of fcc-, metastable hcp- and bcc- Cu[J]. 金属学报, 2006, 42(6): 565-571 . [14] JIAN Xiaoling. Investigations of Electronic Structures and Bond Characteristics of ZrMn2 Alloy and Its Hydride by First Principle[J]. 金属学报, 2006, 42(2): 123-128 . [15] ZHANG Xiaozhong; ZHANG Lina; MA Yue; QI Junjie; YUAN Jun. Electronic Structure Characterization of Bonding of Grain Boundaries and Fracture Mode of Steels[J]. 金属学报, 2005, 41(6): 617-621 . No Suggested Reading articles found! Viewed Full text Abstract Cited   Shared      Discussed