کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1675482 1008979 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Silicon–metal clusters: Nano-templates for cluster assembled materials
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
Silicon–metal clusters: Nano-templates for cluster assembled materials
چکیده انگلیسی

The structure, cohesive energy and electronic properties of MSin clusters were studied by first-principles calculations as a function of size (n) and species (M). We investigated 168 different clusters, containing from 1 to 14 Si atoms together with one transition metal atom among 12 different elements: Ti, Zr, Hf, V, Nb, Ta, Ni, Pd, Pt, Cu, Ag, Au. Clusters with n = 7, 10, 12 appear as local maxima in cohesive energy, independently of the metal involved. This, together with our previous findings for MSin (containing 12 other transition metal elements), establishes a systematic behavior. For most metals, MSi12 and MSi10 (the smallest endohedral species) are highly symmetric and exhibit local (with respect to their neighbors in size) stability. Thus, besides practically all MSi12 clusters (exceptions being HfSi12, ZrSi12), also some MSi10 such as VSi10, NiSi10, PdSi10, NbSi10 and AgSi10, are promising candidates as building blocks for cluster assembled materials. Electronic properties of structurally equivalent clusters depend markedly on the transition metal involved, providing the means to tailor pre-defined properties when designing extended phases.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 515, Issue 3, 23 November 2006, Pages 1192–1196
نویسندگان
, , , ,