کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594637 | 1395887 | 2005 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of S contamination on properties of Fe(1Â 0Â 0) surfaces
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Effect of S contamination on properties of Fe(1Â 0Â 0) surfaces Effect of S contamination on properties of Fe(1Â 0Â 0) surfaces](/preview/png/9594637.png)
چکیده انگلیسی
The effect of S contamination on the properties of Fe(1Â 0Â 0) is examined using density functional theory (DFT) calculations. S is adsorbed at 1/2 monolayer coverage in atop, bridge and hollow sites in a c(2Â ÃÂ 2) arrangement. The effect of S on the clean surface properties is first examined for the three adsorption sites and compared with experimental and other theoretical data. S is found to adsorb preferentially in hollow sites on the isolated surface in agreement with experiment. The adhesion energy at different interfacial separations is then calculated and the effect of S on the interfacial properties of Fe(1Â 0Â 0) is characterised quantitatively and qualitatively. S is found to enhance adhesion at larger separations though at the equilibrium interfacial separation the maximum interfacial strength is reduced.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 590, Issue 1, 20 September 2005, Pages 63-75
Journal: Surface Science - Volume 590, Issue 1, 20 September 2005, Pages 63-75
نویسندگان
Shane G. Nelson, Michelle J.S. Spencer, Ian K. Snook, Irene Yarovsky,