کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8161368 1525117 2018 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computational predictions of zinc oxide hollow structures
ترجمه فارسی عنوان
پیش بینی های محاسباتی ساختارهای توخالی اکسید روی
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
چکیده انگلیسی
Nanoporous materials are emerging as potential candidates for a wide range of technological applications in environment, electronic, and optoelectronics, to name just a few. Within this active research area, experimental works are predominant while theoretical/computational prediction and study of these materials face some intrinsic challenges, one of them is how to predict porous structures. We propose a computationally and technically feasible approach for predicting zinc oxide structures with hollows at the nano scale. The designed zinc oxide hollow structures are studied with computations using the density functional tight binding and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 532, 1 March 2018, Pages 15-19
نویسندگان
, , ,