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How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene


, : How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene. Journal of Molecular Modeling 22(1): 27-27

How do lithium atoms affect the first hyperpolarizability (β0) of boron-nitrogen (BN) edge-doped graphene. In this work, using pentacene as graphene model, Lin@BN-1 edge-doped pentacene and Lin@BN-2 edge-doped pentacene (n = 1, 5) were designed to study this problem. First, two models (BN-1 edge-doped pentacene, and BN-2 edge-doped pentacene ) were formed by doping the BN into the pentacene with different order, and then Li@BN-1 edge-doped pentacene and Li@ BN-2 edge-doped pentacene were obtained by substituting the H atom in BN edge-doped pentacene with a Li atom. The results show that the first hyperpolarizabilities of BN-1 edge-doped pentacene and Li@BN-1 edge-doped pentacene were 4059 a.u. and 6249 a.u., respectively; the first hyperpolarizabilities of BN-2 edge-doped pentacene and Li@BN-2 edge-doped pentacene were 2491 a.u. and 4265 a.u., respectively. The results indicate that the effect of Li substitution is to greatly increase the β0 value. To further enhance the first hyperpolarizability, Li5@ BN-1 edge-doped pentacene and Li5@BN-2 edge-doped pentacene were designed, and were found to exhibit considerably larger first hyperpolarizabilities (β0) (12,112 a.u. and 7921a.u., respectively). This work may inspire further study of the nonlinear properties of BN edge-doped graphene.

US$19.90

PMID: 26748924

DOI: 10.1007/s00894-015-2899-3


Other references

Zimmerman S.S., 1981: Marathons and metabolism illustrating biochemical principles with application to exercise. Abstracts of Papers American Chemical Society 182: CHED 76

Shibatta, O.A.io; Gealh, A.M.ria; Bennemann, S.T.rezinha, 2007: Ichthyofauna from the middle and upper stretches of rio Tibagi basin, Parana, Brazil Ictiofauna dos trechos alto e medio da bacia do rio Tibagi, Parana, Brasil. The ichthyofauna of four stretches of rio Tibagi hydrographic basin was monthly sampled from May 2001 to April 2002, with gillnets (totalling 1,000 m2) in order to analyze the dominance, constancy and similarity indexes. A total of 68 species (32...

Piaszek, L.; Strötges, M.W., 1976: Behavior of the TSH level in thyroidectomized patients after thyrotropin releasing hormone (TRH). Following operation or/and radioiodine therapy in 69 patients with malignant tumors of the thyroid gland the plasma level of TSH was increased independently of the level of thyroid hormone and of a clinical finding of hypothyroidism. In all cases...

Poulsen, T.B.; Bell, M.; Jørgensen, K.Anker., 2005: Organocatalytic asymmetric allylic carbon-carbon bond formation. Organocatalytic allylic C-C bond-forming addition of activated alkylidenes to alkyl and aryl nitroalkenes has been achieved with high diastereo- and enantioselectivity. Chiral tertiary amine catalysts are used to give allyl intermediates which exh...

Klossner, O.; Viikari, S.J., 1956: The primary and late results of 1050 partial gastrectomies for chronic gastroduodenal ulcer; a clinical study. Acta Chirurgica Scandinavica. Supplementum 220: 1-69

Mód, A.; Tamáska, J.; Poros, A.; Király, A.; Adám, E.; Gidáli, J.; Hollán, S.R., 1989: Comparative evaluation of response to intensive chemotherapy in acute leukaemic patients. Bone Marrow Transplantation 4 Suppl 3: 24-24

Williams T.C.; Sykes B.D., 1987: Two dimensional proton nmr studies of the structure of parvalbumin in solution. Norman, A W , T C Vanaman And A R Means (Ed ) Calcium-Binding Proteins in Health And Disease; Fifth International Symposium, Pacific Grove, California, Usa, November 30-December 5, 1986 Xix+629p Academic Press, Inc : San Diego, California, Usa; London, England, Uk Illus 427-429

Bilsel, O.; Zitzewitz, J.A.; Bowers, K.E., 1999: Folding mechanism of the a-subunit of tryptophan synthase, an a/b barrel protein: global analysis highlights the interconversion of multiple native, intermediate, and unfolded forms through parallel channels. A variety of techniques have been used to investigate the urea-induced kinetic folding mechanism of the a-subunit of tryptophan synthase from Escherichia coli. A distinctive property of this 29 kDa a/b barrel protein is the presence of two stable...

Kato F.; Yoshimi M.; Araki K.; Mojtomura Y.; Matsufune Y.; Nobunga H.; Murata A., 1984: Screening of bacteriocins in amino acid or nucleic acid producing bacteria and related species. The occurrence of bacteriocinogeny was systematically investigated in 80 strains of amino acid or nucleic acid producing bacteria and related species by cross-testing all the strains against one another. A spot test was also performed on UV or mit...

Haustermans K.; Geboes K.; Lerut T.; Van Thillo J.; Cosemans W.; Van Der Schueren E., 1992: Are intratumoral and intrabiopsy variations in kinetics relevant for the treatment of esophageal cancer?. Gastroenterology 102(4 PART 2): A362