dc.contributor.author |
Özdoğan, Cem
|
|
dc.contributor.author |
Mukhopadhyay, Saikat
|
|
dc.contributor.author |
Hayami, W.
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|
dc.contributor.author |
Güvenç, Büşra
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|
dc.contributor.author |
Pandey, Ravindra
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|
dc.contributor.author |
Boustani, Ihsan
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|
dc.date.accessioned |
2016-06-16T07:02:18Z |
|
dc.date.available |
2016-06-16T07:02:18Z |
|
dc.date.issued |
2010-03-18 |
|
dc.identifier.citation |
Özdoğan, C...et al. (2010). The unusually stable B-100 fullerene, structural transitions in boron nanostructures, and a comparative study of alpha- and gamma-boron and sheets. Journal of Physical Chemistry C, 114(10), 4362-4375. http://dx.doi.org/10.1021/jp911641u |
tr_TR |
dc.identifier.issn |
1932-7447 |
|
dc.identifier.uri |
http://hdl.handle.net/20.500.12416/1114 |
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dc.description.abstract |
Solid alpha-B-12 rhombohedral and gamma-B-28 orthorhombic boron as well as boron nanostructures in the form of spheres, sheets, and multirings beside a ring consisting of icosahedral B-12 units were investigated using ab initio quantum chemical and density functional methods. The structure of the 131(x) fullerene exhibits unusual stability among all noninteracting free-standing Clusters, and is more stable than the 13120 cluster fragment of the gamma-B-28 solid, recently predicted and observed by Oganov et al. (Nature 2009, 457, 863). In addition, we compared the stability of the multirings and reported the structural transition from double-ring to triple-ring systems. This structural transition Occurs between B-52 and B-54 Clusters. We confirm that the noninteracting free-standing triangular buckled-sheet is more stable than the gamma-sheet, assembled in this work, and than the a-sheet, proposed by Tang and Ismail-Beigi (Phys. Rev. Lett. 2007, 99, 115501). In contrast, however, when these sheets are considered as infinite periodic systems, then the a-sheet remains the most stable one |
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dc.language.iso |
eng |
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dc.publisher |
Amer Chemical Soc |
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dc.relation.isversionof |
10.1021/jp911641u |
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dc.rights |
info:eu-repo/semantics/closedAccess |
|
dc.subject |
AB-Initio Calculations |
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dc.subject |
Total-Energy Calculations |
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dc.subject |
Augmented-Wave Method |
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dc.subject |
Electronic-Structure |
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dc.subject |
Moleculer-Dynamics |
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dc.subject |
Bare Boron |
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dc.subject |
Rhombohedral Boron |
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dc.subject |
Elemental Boron |
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dc.subject |
Photoelectron-Spectroscopy |
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dc.subject |
Thermodynamic Stability |
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dc.title |
The unusually stable B-100 fullerene, structural transitions in boron nanostructures, and a comparative study of alpha- and gamma-boron and sheets |
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dc.type |
article |
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dc.relation.journal |
Journal of Physical Chemistry C |
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dc.identifier.volume |
114 |
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dc.identifier.issue |
10 |
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dc.identifier.startpage |
4362 |
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dc.identifier.endpage |
4375 |
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dc.contributor.department |
Çankaya Üniversitesi, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü; Çankaya Üniversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü |
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