Journal
PHYSICAL REVIEW LETTERS
Volume 105, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.248301
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Funding
- MEXT Japan
- National Natural Science Foundation of China (NSFC) [11074176, 10676025]
- NSAF [10976019]
- Research Fund for the Doctoral Program of Higher Education of China [20100181110080]
- Spanish MEC [FIS2007-65702-C02-01]
- ACI-Promociona [ACI2009-1036]
- Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]
- European Union [211956]
- THEMA [228539]
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We show by first-principles simulations that ultrafast laser pulses induce different chemical reactions in a molecule trapped inside a nanotube. A strong laser pulse polarized perpendicular to the tube axis induces a giant bond stretch of an encapsulated HCl molecule in semiconducting carbon nanotube or in a BN nanotube. Depending on the initial orientation of the HCl molecule, the subsequent laser-induced dynamics is different: either complete disintegration or rebonding of the HCl molecule. Radial motion of the nanotube is always observed and a vacancy appears on the tube wall when the HCl is perpendicular to the tube axis. Those results are important to analyze confined nanochemistry and to manipulate molecules and nanostructures encapsulated in organic and inorganic nanotubes.
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