کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1813749 1025640 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structures and absorption spectra of sulfur cluster S9 via first-principles calculations
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Structures and absorption spectra of sulfur cluster S9 via first-principles calculations
چکیده انگلیسی

We have applied a finite-difference pseudopotential density-functional theory in real space with Langevin molecular dynamics annealing technique to determine the ground state structure of S9 cluster, and a linear response method within the adiabatic time-dependent density-functional theory (TDDFT) with the local density approximation (TDLDA) to calculate the optical absorption spectra. It is found that the ground state structure of sulfur cluster S9 belongs to C2 symmetry structure. It seems that our ground state structures of S9 are more stable than other theoretical results. Our results show that the calculated ground state structures of S9 cluster are hardly dependent on the initial structure of S9 cluster. The calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 1, 1 January 2010, Pages 148–152
نویسندگان
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