کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5422225 | 1507905 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces
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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: Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces](/preview/png/5422225.png)
چکیده انگلیسی
Ab initio molecular dynamics simulations based on density functional theory show that N adatoms are chemisorbed in threefold sites close to a N surface atom and between the two diagonally opposed neighboring Ti surface atoms on TiN(001). The most probable N adatom reaction pathway, even in the presence of nearby N adatoms, is for the N adatom and N surface atom pair to first undergo several exchange reactions and then desorb as a N2 molecule, resulting in a surface anion vacancy, with an activation barrier Edes of 1.37 eV and an attempt frequency Ades = 3.4 Ã 1013 sâ 1. Edes is essentially equal to the N adatom surface diffusion barrier, Es = 1.39 eV, while As is only three to four times larger than Ades, indicating that isolated N adatoms migrate for only short distances prior to N2 desorption. The probability of N2 desorption via recombination of N adatoms on TiN(001) is much lower due to repulsive adatom/adatom interactions at separations less than ~ 3 Ã
which rapidly increase to ~Â 2Â eV at a separation of 1.5Â Ã
. We obtain good qualitative and quantitative agreement with the above results using the modified embedded atom method potential to perform classical molecular dynamics simulations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 624, June 2014, Pages 25-31
Journal: Surface Science - Volume 624, June 2014, Pages 25-31
نویسندگان
D.G. Sangiovanni, D. Edström, L. Hultman, I. Petrov, J.E. Greene, V. Chirita,