کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9582208 | 1505183 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The atomization process of endohedrally confined hydrogen molecules
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We investigate the conformations and electronic structure behavior of endohedrally confined hydrogen molecules using density functional theory. An H60 cavity is used to imprison 13H2 molecules. The variation of the confinement cage radius leads to different compression rates, with the corresponding evolution of the molecular structure, energy, electron density, Mulliken populations, HOMO-LUMO gap and ionization potential. At low pressures our results compare favorably with measurements on the crystal. At moderate pressures the hydrogen molecules self-assemble into a stable cluster. In the high pressure range molecular dissociation occurs due to a high population in an antibonding orbital. Our results are of interest in the scientific challenge to achieve the metallic state of hydrogen under pressure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 414, Issues 4â6, 14 October 2005, Pages 483-488
Journal: Chemical Physics Letters - Volume 414, Issues 4â6, 14 October 2005, Pages 483-488
نویسندگان
Rubén SantamarÃa, Jacques Soullard,