کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418042 | 1506972 | 2007 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Energetics and bonding in small lithiated carbon clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Small carbon clusters metallized with Li were studied within a hybrid density functional approach with generalized gradient correction. Structures of the ground state and several excited states associated with different isomers and multiplicities were systematically calculated for CxLiy with x = 1-3 and y = 1-5. The most stable isomers are either linear or planar in the ground state. Three-dimensional structures are only identified for CLi4, CLi5, and C3Li4. There is important charge transfer in these compounds, showing that ionic bonding is favored as the cluster grows in size. Ionization potentials, electron affinities, and the vibrational analysis of all studied states is provided for all clusters. Structural transitions are predicted for C2Li2 at 1400 K and C2Li4 at 420 K.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1â3, 1 April 2007, Pages 163-172
Journal: Journal of Molecular Structure: THEOCHEM - Volume 807, Issues 1â3, 1 April 2007, Pages 163-172
نویسندگان
Anthony D. Patrick, Andrew Skene, Estela Blaisten-Barojas,