title: First-principles simulations of chemical reactions in an HCl molecule embedded inside a C or BN nanotube induced by ultrafast laser pulses.
abstract: 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.
authors.affiliation: Green Innovation Research Laboratories, NEC Corporation, 34 Miyukigaoka, Tsukuba 305-8501, Japan. y-miyamoto@ce.jp.nec.com
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Miyamoto
authors.forename: Hong
authors.initials: H
authors.lastname: Zhang
authors.forename: Angel
authors.initials: A
authors.lastname: Rubio
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D004560:Electricity; D006851:Hydrochloric Acid / Q000737:chemistry*; D007834:Lasers; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013997:Time Factors
chemical_list: D001896:Boron Compounds; D037742:Nanotubes, Carbon; C017282:boron nitride; D006851:Hydrochloric Acid