کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425211 1395850 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principle study of the hydrogen bonds in a thin film of phthalocyanine molecules
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
First-principle study of the hydrogen bonds in a thin film of phthalocyanine molecules
چکیده انگلیسی
The nature and the strength of intermolecular contacts involved in molecular self-assemblies on a substrate strongly depend on the surrounding functional atoms. Recently, it has been shown that deposition of chlorine-zinc-phthalocyanine (ZnPcCl8) molecules on Ag(1 1 1) leads to a compact arrangement governed by the activation of a Cl ⋯ H-C bond network. A detailed theoretical study of these contacts based on first-principle density functional calculations and topological analysis of the electron density is reported in this paper. This study reveals that the mechanism of the Cl ⋯ H-C contacts is similar to that of weak hydrogen bonds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 601, Issue 4, 15 February 2007, Pages 1040-1047
نویسندگان
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