کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1564534 1513959 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ring structures of small ZnO clusters
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Ring structures of small ZnO clusters
چکیده انگلیسی

We report results of an ab initio study of the atomic structures of small zinc oxide clusters (ZnO)nn ⩽ 6 using ultrasoft pseudopotential method and the generalized gradient approximation for the exchange-correlation energy. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. In all cases ring type structures are found to be most favorable. For n = 5 and 6, the ring structures are not planar suggesting that the bonding nature in these cluster has some covalent character. Small clusters are found to have small highest-occupied–lowest unoccupied molecular orbital (HOMO–LUMO) gap in contrast to the typical behavior of large gaps for small clusters that tend to decrease towards the bulk value with an increase in size.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 36, Issues 1–2, May 2006, Pages 258–262
نویسندگان
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