کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10729200 1038240 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m,n=5,6) following an 18-electron principle
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
Structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m,n=5,6) following an 18-electron principle
چکیده انگلیسی
The structural stability and electronic property of sandwich clusters (CmHm)Mn(CnHn) (m,n=5,6) have been studied by using the scalar relativistic all-electron density functional theory. It is found that the manganese sandwich complex (C5H5)Mn(C6H6) is a stable cluster with large binding energy and HOMO-LUMO gap, as well as Fe(C5H5)2 and Cr(C6H6)2, following the 18-electron principle. Moreover, the anionic cluster [Mn(C5H5)2]− with 18 valence electrons is found more stable than Mn(C5H5)2 in both high spin and low spin states with 17 valence electrons. The detailed frontier orbitals and harmonic vibrational spectra analysis are also given and discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 375, Issue 3, 17 January 2011, Pages 562-567
نویسندگان
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