کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5467681 1518629 2017 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of He-He interactions in homogeneous electron gas
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سطوح، پوشش‌ها و فیلم‌ها
پیش نمایش صفحه اول مقاله
Ab initio study of He-He interactions in homogeneous electron gas
چکیده انگلیسی
We have investigated the immersion energy of a single He and the He-He interactions in homogeneous electron gas using ab initio calculations. It is found that He dislikes electrons and He-He interact via the He induced Friedel oscillations of electron densities. A critical electron density at which the global binding energy extremum shifts from the first minimum to the second one is identified. We also discover that the He-He global binding energy minimum of ∼−0.09 eV is reached at an optimal electron density of 0.04 e/Å3, corresponding to an optimal He-He separation of ∼1.7 Å. Further, the He atoms are found to gain a trivial amount of 2s and 2p states from the free electrons, inducing a hybridization between the He s- and p-states. The present results can qualitatively interpret the well-known He self-trapping behavior in metals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms - Volume 393, 15 February 2017, Pages 140-143
نویسندگان
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