کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1562529 | 999590 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set](/preview/png/1562529.png)
چکیده انگلیسی
We analyzed the transferability of the density functional methods in “predicting” the proton ordered structures of ice Ih, II, III, VI and ice VII and found that the subtle energetic associated with proton ordering only depends on the electrostatic components of the total energy. Four commonly used exchange–correlation functionals (BLYP, PBE, PW91 and RPBE) were tested and all of them yielded consistent results, provided sufficiently high order multipolar expansion (up to hexadecapole) of the electron density is included. The proton ordered structures of the above-mentioned phases predicted by first principle methods agree well with the experimental findings.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 49, Issue 4, Supplement, October 2010, Pages S170–S175
Journal: Computational Materials Science - Volume 49, Issue 4, Supplement, October 2010, Pages S170–S175
نویسندگان
Xiaofeng Fan, Dan Bing, Jingyun Zhang, Zexiang Shen, Jer-Lai Kuo,