文献详情
Endohedral Metallofullerene M-2@C-80: A New Class of Magnetic Superhalogen
文献类型：期刊
通讯作者：Wang, ZY (reprint author), Renmin Univ China, Dept Chem, Beijing 100872, Peoples R China.
期刊名称：JOURNAL OF PHYSICAL CHEMISTRY C影响因子和分区
年：2020
卷：124
期：3
页码：2131-2136
ISSN：1932-7447
所属部门：化学系
摘要：Superhalogen is a special class of atomic clusters whose electron affinity is larger than that of chlorine atom, which has the largest electron affinity in the periodic table of elements. In this paper, we report the fabrication of a new class of magnetic superhalogen by encapsulating two rare-earth metal atoms into the I-h symmetrical C-80 fullerene. The as-produced metallofullerene has an electronic configuration of M-2(5+)@C-80(5-). The addition of an extra electron to the molecule leads to t ...More
Superhalogen is a special class of atomic clusters whose electron affinity is larger than that of chlorine atom, which has the largest electron affinity in the periodic table of elements. In this paper, we report the fabrication of a new class of magnetic superhalogen by encapsulating two rare-earth metal atoms into the I-h symmetrical C-80 fullerene. The as-produced metallofullerene has an electronic configuration of M-2(5+)@C-80(5-). The addition of an extra electron to the molecule leads to the formation of a highly stable structure M-2(5+)@C80(6)(-). Density functional theory calculations reveal that M-2@C-80 has a larger electron affinity than the chlorine atom. Thus, M-2@C-80 can be classified as superhalogen. The magnetic properties of the M-2@C(80 )superhalogens are associated with the single-electron metal-metal molecular orbital and the partially filled f electron shell of the metal atoms. Electron spin resonance measurement discloses the paramagnetic character of Y-2@C-80(-) and the strong coupling effect between the unpaired electron and the Y nuclei. The outer fullerene cage provides a suitable environment for protecting the unconventional valence and spin states of the inner metal atoms. A variety of superhalogens with distinct magnetic properties can be obtained by encapsulating different lanthanide metal atoms into the C-80 fullerene. Such superhalogens can serve as building blocks of materials with tailored magnetic properties. ...Hide

DOI：10.1021/acs.jpcc.9b08340
百度学术：Endohedral Metallofullerene M-2@C-80: A New Class of Magnetic Superhalogen
语言：外文
人气指数：1
浏览次数：1
基金：National Natural Science Foundation of ChinaNational Natural Science Foundation of China [21601203]; High-Performance Computing Platform of the Renmin University of China
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