Molecular switches activated by electromagnetic pulses: First-principles calculations

Journal Article · Tue Dec 15 00:00:00 EST 2009 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.80.063410· OSTI ID:21352377

Felicissimo, Viviane Costa; Rocha Martins, Jonathan da; Boldt, Isabel Sager; Chacham, Helio ^[1]

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1. Departamento de Fisica, ICEx, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970 Belo Horizonte, MG (Brazil)

In the present work, we investigate, through ab initio molecular dynamics simulations, the molecular switching action (a hydrogen tautomerization reaction) in porphyrazine and phthalocyanine induced by electromagnetic pulses. We find that femtosecond pulses attainable from laser sources can induce the switching mechanism in porphyrazine and phthalocyanine through several reaction pathways. We investigate the dependence of the switching mechanism on the parameters (duration, frequency, and polarization) of the electromagnetic pulse and on isotopic substitutions. We also find that the dynamics of inner hydrogen switching in phthalocyanine can be induced by weaker electromagnetic pulses than in porphyrazine. This indicates that molecules of this class with larger numbers of aromatic rings will be more efficient in displaying the pulse-induced switching.

• OSTI ID: 21352377
• Journal Information: Physical Review. A, Vol. 80, Issue 6; Other Information: DOI: 10.1103/PhysRevA.80.063410; (c) 2009 The American Physical Society; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ELECTROMAGNETIC PULSES
HYDROGEN
ISOMERIZATION
ISOTOPES
ISOTOPIC EXCHANGE
LASERS
MOLECULAR DYNAMICS METHOD
MOLECULES
PHOTON-MOLECULE COLLISIONS
PHTHALOCYANINES
POLARIZATION
REACTION KINETICS
SIMULATION
SWITCHES
CALCULATION METHODS
CHEMICAL REACTIONS
COLLISIONS
DYES
ELECTRICAL EQUIPMENT
ELECTROMAGNETIC RADIATION
ELEMENTS
EQUIPMENT
HETEROCYCLIC COMPOUNDS
KINETICS
MOLECULE COLLISIONS
NONMETALS
ORGANIC COMPOUNDS
PHOTON COLLISIONS
PULSES
RADIATIONS