期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 19, 页码 10669-10676出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b00902
关键词
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资金
- CNPq [307317/2010-2]
- CAPES
- FAPESP
- CNPq (INCT NanoBioSimes)
- Fundacao Cearense de Apoio ao Desenvolvimento Cientifico e Tecnologico (FUN-CAP) through PRONEX [PR2-0054-00022.01.00/11]
- Center for Computational Engineering and Sciences at Unicamp through the FAPESP/CEPID [2013/08293-7]
- NSF [DMR-1004147]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1004147] Funding Source: National Science Foundation
A high-pressure resonance Raman spectroscopy study of linear carbon chains encapsulated inside multiwalled carbon nanotubes (MWCNTs) is reported. While the frequencies of the tangential modes of carbon nanotubes (G band) harden as the pressure increases, the vibrational frequencies of the chain modes (around 1850 cm(-1)) decrease, thus indicating a softening of the carbon-carbon bonds in this 1D solid. Pressure-induced irreversible structural changes in the linear carbon chains are unveiled by the red shift in the vibrational modes when pressure is released. These results have been interpreted as being due to a coalescence of carbon chains, and this hypothesis is supported by state-of-the-art atomistic reactive molecular dynamics simulations.
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