کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423643 | 1507946 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface First-principles investigations of low-coverage Ca-induced reconstructions on the Si(001) surface](/preview/png/5423643.png)
چکیده انگلیسی
Using the pseudopotential method and the local density approximation of density functional theory we have investigated the stability, atomic geometry, and electronic states for low-coverage Ca adsorbates on the Si(001) surface within the (2 Ã n) reconstructions with n = 2, 3, 4, 5. Our total energy calculations suggest that the (2 Ã 4) phase represents the most energetically stable structure with the Ca coverage of 0.375 ML. Within this structural model, each Ca atom is found to form a bridge with the inner two Si-Si dimers. The inner Si-Si dimers become elongated and symmetric (untilted). The band structure calculation indicates that the system is semiconducting with a small band gap. Significant amount of charge transfer from the Ca atoms to neighbouring Si atoms has been concluded by analysing the electronic charge density and simulation of scanning tunnelling microscopy images. The highest occupied and lowest unoccupied electronic states are found to arise from the inner and outer Si-Si dimer components, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 605, Issues 1â2, January 2011, Pages 101-106
Journal: Surface Science - Volume 605, Issues 1â2, January 2011, Pages 101-106
نویسندگان
A.Z. AlZahrani, G.P. Srivastava,