物理学报Issue(8)：1-5,5.DOI:10.7498/aps.62.087101
放射性核素铀在针铁矿中的占位研究
Occupancy sites of uranium atom in goethite by first-principles calculation∗
摘要
Abstract
Occupancy sites of uranium atom in goethite are studied by first principles calculations. It is found that the formation energies of substitution (S), octahedral (O), and tetrahedral (T) sites of uranium in goethite are−13.49,−3.86, and−1.60 eV, respectively. The formation energies of dual uranium in S and O sites in goethite are−27.392 and−16.214 eV, respectively, and corresponding binding energies are−0.417 and 1.131 eV, respectively. It is concluded that dual uranium atoms can aggregate together in S site formation in goethite, but not in O site formation.关键词
铀/针铁矿/占位/第一性原理Key words
uranium/goethite/occupancy site/first principles引用本文复制引用
金宝,蔡军†,陈义学..放射性核素铀在针铁矿中的占位研究[J].物理学报,2013,(8):1-5,5.基金项目
国家自然科学基金青年基金(批准号:11104239,11104240)、江苏省高校自然科学研究基金(批准号:12KJB140011)和江苏省研究生科研创新计划(批准号:CXLX120906)资助的课题.*Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant Nos.11104239,11104240), the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province, China (Grant No.12KJB140011), and the Creative Research Project of the Graduate Student of Jiangsu Province, China (Grant No. CXLX120906) （批准号:11104239,11104240）
