Are octahedral clusters missing on the carbon energy landscape?
Are octahedral clusters missing on the carbon energy landscape?
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DOI：
10.1039/c8na00013a
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发表时间：
2019-01-15
影响因子：
4.7
通讯作者：
Woodley, Scott M.
中科院分区：
文献类型：
--
作者：
Lazauskas, Tomas;Sokol, Alexey A.;Woodley, Scott M.
我们报道了一类新的碳纳米结构，与众所周知的碳富勒烯相比，其具有令人惊讶的稳定性。八面体碳簇含有四环，尽管普遍认为，这被证明是一种能量有效的手段，可以将石墨烯片层合在一起以形成三维球状体形状，类似于富勒烯。这两个结构家族在室温下的小尺寸（200个原子）和更高温度下的小尺寸和大尺寸（>200个原子）都具有竞争力。我们的计算表明，这两个集群家庭的振动和电子光谱是相似的，从而可能云他们的实验鉴定。然而，在低于160和600-800 cm−1的范围内，振动频率有足够强的偏移，这应该有助于在实验上识别不同类型的碳簇。我们建议八面体簇和其他结构包含四环作为可行的结构元素和建筑单元在无机化学和材料科学的碳沿着与富勒烯。一种新的碳结构形式的计算发现与富勒烯在纳米尺度的小尺寸端竞争。
We report a new class of carbon nanostructures at a lower sub-nano end of the size scale with a surprising stability, as compared to the well-known carbon fullerenes. The octahedral carbon clusters contain tetragonal rings, which, in spite of a common belief, prove to be an energy efficient means of plying graphene sheets to make three-dimensional spheroid shapes, similar to fullerenes. The two families of structures are shown to be competitive at small sizes (∼20 atoms) at room temperature, and for higher temperatures, at both small and large sizes (>200 atoms). Our calculations demonstrate that both vibrational and electronic spectra of these cluster families are similar, which thus might cloud their experimental identification. However, there is a sufficiently strong shift in vibrational frequencies below 160 and in the range of 600–800 cm−1, which should help to identify different types of carbon clusters experimentally. We propose octahedral clusters and other structures containing tetragonal rings as viable structural elements and building units in inorganic chemistry and materials science of carbon along with fullerenes. A computational discovery of a new structural form of carbon competitive with fullerenes at the small size end of the nanoscale.
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影响因子：
3.3
作者：
Watkins, M. B.;Shevlin, S. A.;Woodley, S. M.
通讯作者：
Woodley, S. M.
影响因子：
8.6
作者：
Perdew, John P.;Ruzsinszky, Adrienn;Burke, Kieron
通讯作者：
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影响因子：
29.4
作者：
Solozhenko, Vladimir L.;Kurakevych, Oleksandr O.;Le Godec, Yann
通讯作者：
Le Godec, Yann
影响因子：
64.8
作者：
Irifune, T;Kurio, A;Sumiya, H
通讯作者：
Sumiya, H
影响因子：
3.3
作者：
Shevlin, S. A.;Guo, Z. X.;Woodley, S. M.
通讯作者：
Woodley, S. M.