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Number of results

Journal

2015 | 13 | 1 |

Article title

Armchair Boron Nitride nanotubes-heterocyclic
molecules interactions: A computational
description

Content

Title variants

Languages of publication

EN

Abstracts

EN

Publisher

Journal

Year

Volume

13

Issue

1

Physical description

Dates

online
16 - 2 - 2015
received
26 - 2 - 2014
accepted
5 - 10 - 2014

Contributors

  • Autonomous
    University of Puebla, Faculty of Chemical Engineering, Ciudad
    Universitaria, San Manuel, Puebla, Código Postal 72570, México
  • Autonomous University of Puebla,
    Institute of Physics ‘Luis Rivera Terrazas’, Apartado Postal J-48,
    Puebla 72570, México
  • Materials Advanced Research Center,
    S.C., Alianza Norte 202, Nueva Carretera Aeropuerto Km 10,
    Apodaca, NL., C.P. 66600, México

References

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  • [3] Golberg D., Bando Y., Unique morphologies of boron nitridenanotubes, Appl. Phys. Lett. 2001, 79, 415-417
  • [4] Huei Lee C., Zhang D., Khin Yap Y., Functionalization, Dispersion,and Cutting of Boron Nitride Nanotubes in Water, J. Phys. Chem.C 2012, 116, 1798- 1804[WoS]
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  • [7] Wu J., Yin L., Platinum Nanoparticle Modified Polyaniline-Functionalized Boron Nitride Nanotubes for AmperometricGlucose Enzyme Biosensor, ACS Appl. Mater. Interfaces 2011, 3,4354-4362[WoS][Crossref]
  • [8] Gao Zh., Zhi Ch., Bando Y., Golberg D., Serizawa T., NoncovalentFunctionalization of Disentangled Boron Nitride Nanotubeswith Flavin Mononucleotides for Strong and Stable Visible-LightEmission in Aqueous Solution, ACS Appl. Mater. Interfaces 2011,3, 627-632[WoS][Crossref]
  • [9] Zhi C. Y., Bando Y., Tang C., Honda S., Sato K., Kuwahara H.,Golberg D., Characteristics of Boron Nitride Nanotube–Polyaniline Composites, Angew. Chem. Int. Ed. 2005, 44, 7929-7932
  • [10] Xie S. Y., Wang W., Fernando K. A. S., Wang X., Lin Y., Sun Y. P.,Solubilization of boron nitride nanotubes, Chem. Commun.2005, 29, 3670-3672
  • [11] Rodríguez Juárez A., Chigo Anota E., Hernández Cocoletzi H.,Flores Riveros A., Adsorption of chitosan on BN nanotubes:A DFT investigation Appl. Surf. Sci. 2013, 268, 259-264[WoS]
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  • [13] Chigo Anota E., Hernández Rodríguez L. D., Hernández Cocoletzi G.,Influence of point defects on the adsorption of chitosan onGraphene-like BN nanosheets, Graphene 2013, 1 (2), 124-130
  • [14] Chigo Anota E., Rodríguez Juárez A., Castro M., HernándezCocoletzi H., A density functional theory analysis for theadsorption of the amine group on Graphene and Boron NitrideNanosheets,J. Mol. Model. 2013, 19 (1), 321-328[Crossref][WoS]
  • [15] McKee H. C., Herndon L. K., Withrow J. R., Estimation ofThiophene in Gasoline, Anal. Chem. 1948, 20 (4), 301-303[Crossref]
  • [16] Moore R. J., Greensfelder B. S., The Catalytic Synthesis ofBenzothiophene, J. Am. Chem. Soc. 1947, 69 (8), 2008-2009
  • [17] Chigo Anota E., Hernández Cocoletzi G., GGA-based analysis ofthe metformin adsorption on BN Nanotubes, Physica E 2014, 56,134-140[WoS]
  • [18] Chigo Anota E., Hernández Cocoletzi H., Salazar Villanueva M.,García Toral D., First-principles investigation of the interactionbetween BN, SiC and ZnO Nanotubes -BaTiO3, Superlatt.Microstruct. 2013, 63, 298-305
  • [19] Chigo Anota E., Hernández Cocoletzi G., Sánchez Ramírez J. F.,Armchair BN Nanotubes - Levothyroxine interactions:A Molecular Study, J. Mol. Model. 2013, 19, 4991-4996[WoS][Crossref]
  • [20] Baumeier B., Krüger P., Pollmann J., Structural, elastic, andelectronic properties of SiC, BN, and BeO nanotubes, Phys. Rev.B 2007, 76, 085407(1)-(10)[WoS]
  • [21] Boese A. D., Handy N. C., A new parametrization of exchange–correlation generalized gradient approximation functionals, J.Chem. Phys. 2001, 114, 5497-5503
  • [22] Delley B., An All-Electron Numerical Method for Solving theLocal Density Functional for Polyatomic Molecules, J. Chem.Phys. 1990, 92, 508-517
  • [23] Delley B., From molecules to solids with the DMol3 approach,J. Chem. Phys. 2000, 113, 7756-7764
  • [24] Geerlings P., De Proft F., Langenaeker W., Conceptual DensityFunctional Theory, Chem. Rev. 2003, 103, 1793-1874
  • [25] Chigo Anota E., Ramírez Gutiérrez R. E., Pérez Sanchéz F. L.,Sanchéz Ramírez J. F., Structural Characteristics and ChemicalReactivity of Doped Graphene Nanosheets, Graphene 2013, 1(1), 31-36
  • [26] Foresman JB, Frisch Æ. Exploring Chemistry with ElectronicStructure Methods, 2nd ed., Gaussian Inc., USA, 1996
  • [27] Hao S., Zhou G., Duan W., Wu J., Gu B. L., Tremendous spinsplittingeffects in open boron nitride nanotubes: applicationto nanoscale spintronic devices, J. Am. Chem. Soc. 2006, 128,8453(1)-(8)
  • [28] Xiang H. J., Yang J., Hou J. G., Zhu Q., First-principles study ofsmall-radius single-walled BN nanotubes, Phys. Rev. B 2003,68, 035427(1)-(5)
  • [29] Gómez B., Martínez Magadán J. M., A theoretical study ofdibenzothiophene absorbed on open-ended carbon nanotubes,J. Phys. Chem. B 2005, 109, 14868-14875
  • [30] Li S. Semiconductor Physical Electronics, 2nd ed., Springer,USA, 2006
  • [31] Matsunaga N., Molecular Conduction Characteristics from theIntrinsic Molecular Properties, J. Comp. Theor. Nanosci. 2006,3, 1-7
  • [32] Yeon Lee S., Density Functional Theory Calculation of MolecularStructure and Vibrational Spectra of Dibenzothiophene in theGround and the Lowest Triplet State, J. Phys. Chem A 2001, 105,8093-8097
  • [33] Schaffrin R., Trotter J., Structure of dibenzothiophene, J. Chem.Soc. A 1970, 1561-1565[Crossref]
  • [34] Radosavljevi M., Appenzeller J., Derycke V., Martel R.,Avouris Ph., Loiseau A., Cochon J. L., Pigache D., Electricalproperties and transport in boron nitride nanotubes, Appl.Phys. Lett. 2003, 82, 4131-4133
  • [35] Lauret J. S., Arenal R., Ducastelle F., Loiseau A., Cau M.,Attal-Tretout B., Rosencher E., Goux-Capes L., Optical transitionsin single-wall boron nitride nanotubes, Phys. Rev. Lett. 2005,94, 37405(1)-(4)
  • [36] Cumings J., Zettl A., Field emission and current-voltageproperties of boron nitride nanotubes, Solid State Commun.2004, 129, 661-664
  • [37] Ishigami M., Sau J. D., Aloni S., Cohen M. L, Zettl A., Observationof the Giant Stark Effect in Boron-Nitride Nanotubes, Phys. Rev.Lett. 2005, 94, 56804(1)-(4)
  • [38] Gaussian 09, Revision C.01, Frisch M. J., Trucks G. W, Schlegel H. B.,Scuseria G. E., Robb M. A, Cheeseman J. R., Scalmani G., Barone V.,Mennucci B., Petersson G. A., Nakatsuji H., Caricato M., Li X.,Hratchian H. P., Izmaylov A. F., Bloino J., Zheng G., Sonnenberg J. L.,Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M.,Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery,Jr. J. A., Peralta J. E., Ogliaro F., Bearpark M., Heyd J. J., Brothers E.,Kudin K. N., Staroverov V. N., Keith T., Kobayashi R., Normand J.,Raghavachari K.,. Rendell A, Burant J. C., Iyengar S. S., Tomasi J.,Cossi M., Rega N., Millam J. M., Klene M., Knox J. E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E.,Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W.,Martin R. L., Morokuma K., Zakrzewski V. G., Voth G. A., Salvador P.,Dannenberg J. J., Dapprich S., Daniels A. D., Farkas O., Foresman J. B.,Ortiz J. V, Cioslowski J., Fox D. J., Gaussian, Inc., Wallingford CT,2010
  • [39] O’Boyle N. M., Tenderholt A. L., Langner K. M., cclib: A libraryfor package-independent computational chemistry algorithms,J. Comp. Chem. 2008, 29, 839-845 [WoS]

Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_1515_chem-2015-0088
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