کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9591467 1507016 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A density functional study of phosphorus-doped clusters CnP3+ (n=1-8)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A density functional study of phosphorus-doped clusters CnP3+ (n=1-8)
چکیده انگلیسی
We have designed numerous models of CnP3+ (n=1-8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The CnP3+ (n=1-8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 718, Issues 1–3, 31 March 2005, Pages 133-140
نویسندگان
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