کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11005955 | 1498218 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Strong interaction between 5f-electron atoms (Th-Cm) and point-defect graphene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The adsorption of actinides (An) atoms (AnThCm) on graphene surface with mono-vacancy (MV) and di-vacancy (DV) defects were studied with ZORA-DFT calculations. The interaction strengths of An and C in defective graphene are highly enhanced relative to pristine graphene. The magnetic moments of An-graphene with MV and DV defects are reduced by 2μb relative to the isolated An atoms due to the strong coupling between An and the neighboring carbon atoms. The AnC bondings show predominantly covalent nature, as observed by the electron density topological parameters. Bond overlap population (BOP) analysis indicates that the 6d orbitals of An atoms participate in the bonding to a higher degree than the 5f orbitals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 325, 1 November 2018, Pages 221-227
Journal: Solid State Ionics - Volume 325, 1 November 2018, Pages 221-227
نویسندگان
Jiguang Du, Gang Jiang,