کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1564279 999638 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Recent theoretical progress on electronic and structural properties of clusters: Permanent electric dipoles, magnetism, novel caged structures, and their assemblies
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Recent theoretical progress on electronic and structural properties of clusters: Permanent electric dipoles, magnetism, novel caged structures, and their assemblies
چکیده انگلیسی
We present a brief account of the recent progress in the theoretical understanding of the electronic and structural properties of clusters of metals and semiconductors from ab initio calculations. The origin of the recently observed permanent electric dipoles in Nb clusters, the occurrence of magnetism in clusters of non-magnetic elements such as Pd, Rh, and Ru, as well as the findings of the metal encapsulated clusters of Si, Ge, Sn, and Pb are discussed. Empty caged clusters of Si, Ge, and Sn have also been shown to be stable with H capping. These can be functionalized by exohedral doping for different applications while endohedral doping of the cages can be used to tailor highest occupied-lowest unoccupied molecular orbital gaps as well as the magnetic properties. Assemblies of such clusters could lead to novel nanostructures and new phases of these materials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 35, Issue 3, March 2006, Pages 375-381
نویسندگان
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