Electron transition energies of single-walled carbon nanotubes: Hartree - Fock's CNDOL approaches for describing excitations and related properties

Ana L. Montero, María E. Fuentes, Eduardo Menéndez, Walter Orellana, Carlos Bunge, Luis A. Montero, José M García De La Vega

Resultado de la investigación: Conference contribution

Resumen

Optical properties of two kinds of zig-zag (13,0) and (9,0) single walled carbon nanotubes (SWCNT) are modeled by an approximate Hartree-Fock's (HF) Hamiltonian under the restrictions of the Complete Neglect of Differential Overlap considering the L azimuthal quantum numbers of basis orbitals (CNDOL). Here is shown that the procedure can bring models of electron energy transitions and exciton features through a configuration interaction of singly excited determinants (CIS). It allows the direct understanding of properties related with the total electronic wave function of the system. We show that the evolution of excited states for each SWCNT is different when the nanotube grows in length. It is discussed by taking into account electron - electron interactions. (13,0) SWCNT does not appear to decrease the lowest energy excited states when the length increases, in contrast with (9,0) SWCNT, which shows more favored conditions for photo-excitations when grows to infinite.

Idioma originalEnglish
Título de la publicación alojadaNanotechnology 2010
Páginas560-563
Número de páginas4
Volumen2
EstadoPublished - 2010
EventoNanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational - 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010 - Anaheim, CA, United States
Duración: 21 jun 201024 jun 2010

Other

OtherNanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational - 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010
PaísUnited States
CiudadAnaheim, CA
Período21/06/1024/06/10

Huella dactilar

Single-walled carbon nanotubes (SWCN)
Electron transitions
Excited states
Electron-electron interactions
Hamiltonians
Photoexcitation
Wave functions
Excitons
Nanotubes
Optical properties
Electrons

ASJC Scopus subject areas

  • Hardware and Architecture
  • Electrical and Electronic Engineering

Citar esto

Montero, A. L., Fuentes, M. E., Menéndez, E., Orellana, W., Bunge, C., Montero, L. A., & De La Vega, J. M. G. (2010). Electron transition energies of single-walled carbon nanotubes: Hartree - Fock's CNDOL approaches for describing excitations and related properties. En Nanotechnology 2010 (Vol. 2, pp. 560-563)
Montero, Ana L. ; Fuentes, María E. ; Menéndez, Eduardo ; Orellana, Walter ; Bunge, Carlos ; Montero, Luis A. ; De La Vega, José M García. / Electron transition energies of single-walled carbon nanotubes : Hartree - Fock's CNDOL approaches for describing excitations and related properties. Nanotechnology 2010. Vol. 2 2010. pp. 560-563
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abstract = "Optical properties of two kinds of zig-zag (13,0) and (9,0) single walled carbon nanotubes (SWCNT) are modeled by an approximate Hartree-Fock's (HF) Hamiltonian under the restrictions of the Complete Neglect of Differential Overlap considering the L azimuthal quantum numbers of basis orbitals (CNDOL). Here is shown that the procedure can bring models of electron energy transitions and exciton features through a configuration interaction of singly excited determinants (CIS). It allows the direct understanding of properties related with the total electronic wave function of the system. We show that the evolution of excited states for each SWCNT is different when the nanotube grows in length. It is discussed by taking into account electron - electron interactions. (13,0) SWCNT does not appear to decrease the lowest energy excited states when the length increases, in contrast with (9,0) SWCNT, which shows more favored conditions for photo-excitations when grows to infinite.",
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Montero, AL, Fuentes, ME, Menéndez, E, Orellana, W, Bunge, C, Montero, LA & De La Vega, JMG 2010, Electron transition energies of single-walled carbon nanotubes: Hartree - Fock's CNDOL approaches for describing excitations and related properties. En Nanotechnology 2010. vol. 2, pp. 560-563, Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational - 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010, Anaheim, CA, United States, 21/06/10.

Electron transition energies of single-walled carbon nanotubes : Hartree - Fock's CNDOL approaches for describing excitations and related properties. / Montero, Ana L.; Fuentes, María E.; Menéndez, Eduardo; Orellana, Walter; Bunge, Carlos; Montero, Luis A.; De La Vega, José M García.

Nanotechnology 2010. Vol. 2 2010. p. 560-563.

Resultado de la investigación: Conference contribution

TY - GEN

T1 - Electron transition energies of single-walled carbon nanotubes

T2 - Hartree - Fock's CNDOL approaches for describing excitations and related properties

AU - Montero, Ana L.

AU - Fuentes, María E.

AU - Menéndez, Eduardo

AU - Orellana, Walter

AU - Bunge, Carlos

AU - Montero, Luis A.

AU - De La Vega, José M García

PY - 2010

Y1 - 2010

N2 - Optical properties of two kinds of zig-zag (13,0) and (9,0) single walled carbon nanotubes (SWCNT) are modeled by an approximate Hartree-Fock's (HF) Hamiltonian under the restrictions of the Complete Neglect of Differential Overlap considering the L azimuthal quantum numbers of basis orbitals (CNDOL). Here is shown that the procedure can bring models of electron energy transitions and exciton features through a configuration interaction of singly excited determinants (CIS). It allows the direct understanding of properties related with the total electronic wave function of the system. We show that the evolution of excited states for each SWCNT is different when the nanotube grows in length. It is discussed by taking into account electron - electron interactions. (13,0) SWCNT does not appear to decrease the lowest energy excited states when the length increases, in contrast with (9,0) SWCNT, which shows more favored conditions for photo-excitations when grows to infinite.

AB - Optical properties of two kinds of zig-zag (13,0) and (9,0) single walled carbon nanotubes (SWCNT) are modeled by an approximate Hartree-Fock's (HF) Hamiltonian under the restrictions of the Complete Neglect of Differential Overlap considering the L azimuthal quantum numbers of basis orbitals (CNDOL). Here is shown that the procedure can bring models of electron energy transitions and exciton features through a configuration interaction of singly excited determinants (CIS). It allows the direct understanding of properties related with the total electronic wave function of the system. We show that the evolution of excited states for each SWCNT is different when the nanotube grows in length. It is discussed by taking into account electron - electron interactions. (13,0) SWCNT does not appear to decrease the lowest energy excited states when the length increases, in contrast with (9,0) SWCNT, which shows more favored conditions for photo-excitations when grows to infinite.

KW - CNDOL

KW - Electronic wave functions

KW - Excited states of nanoscopic systems

KW - Single walled carbon nanotubes

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M3 - Conference contribution

AN - SCOPUS:78049445000

SN - 9781439834022

VL - 2

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BT - Nanotechnology 2010

ER -

Montero AL, Fuentes ME, Menéndez E, Orellana W, Bunge C, Montero LA y otros. Electron transition energies of single-walled carbon nanotubes: Hartree - Fock's CNDOL approaches for describing excitations and related properties. En Nanotechnology 2010. Vol. 2. 2010. p. 560-563