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High inertness of W\(\@\text{Si}_{12}\) cluster toward \(\text{O}_{2}\) molecule. (English) Zbl 1260.81335
Summary: The geometry, electronic structure, and reactivity with \(\text{O}_{2}\) molecules of an isolated W\(\@\text{Si}_{12}\) cluster have been investigated by first principles simulations. The results confirm that \(\text{O}_{2}\) can weakly adsorb on the HP-W\(\@\text{Si}_{12}\) cage with a binding energy of 0.004 to 0.027 eV. \(\text{O}_{2}\) may dissociate on the cluster by overcoming energy barrier of at least 0.593 eV. However, this is a spin-forbidden reaction, rendering the high inertness of the HP-W\(\@\text{Si}_{12}\) cluster toward \(\text{O}_{2}\). These results confirm the high inertness of the W\(\@\text{Si}_{12}\) cluster toward \(\text{O}_{2}\) molecules in ambient conditions, in close agreement with experimental observations of magic cluster of W\(\@\text{Si}_{12}\).
MSC:
81V55 Molecular physics
81R05 Finite-dimensional groups and algebras motivated by physics and their representations
81V70 Many-body theory; quantum Hall effect
68U20 Simulation (MSC2010)
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[1] Kroto, H.W.; Heath, J.R.; OʼBrien, S.C.; Curl, R.F.; Smalley, R.E., Nature (London), 318, 162, (1985)
[2] Jarrold, M.F.; Honea, E.C., J. phys. chem., 95, 9181, (1991)
[3] Ho, K.-M.; Shvartsburg, A.A.; Pan, B.; Lu, Z.-Y.; Wang, C.-Z.; Wacker, J.G.; Fye, J.L.; Jarrold, M.F., Nature (London), 392, 582, (1998)
[4] Jackson, K.A.; Horoi, M.; Chaudhuri, I.; Frauenheim, T.; Shvartsburg, A.A., Phys. rev. lett., 93, 013401, (2004)
[5] Bai, J.; Cui, L.-F.; Wang, J.; Yoo, S.; Li, X.; Jellinek, J.; Koehler, C.; Frauenheim, T.; Wang, L.-S.; Zeng, X., J. phys. chem. A, 110, 908, (2006)
[6] Li, S.F.; Gong, X.G., J. chem. phys., 122, 174311, (2005), and the references [1-19] therein
[7] Zhou, R.L.; Pan, B.C., J. chem. phys., 128, 234302, (2008)
[8] Kumar, V.; Kawazoe, Y., Phys. rev. lett., 90, 055502, (2003)
[9] Beck, S.M.; Beck, S.M., J. chem. phys., J. chem. phys., 87, 4233, (1987)
[10] Beck, S.M., Adv. met. semicond. clusters, 1, 241, (1993)
[11] Kumar, V.; Kawazoe, Y.; Kumar, V.; Kawazoe, Y., Phys. rev. lett., Phys. rev. B, 65, 073404, (2002)
[12] Hiura, H.; Miyazaki, T.; Kanayama, T., Phys. rev. lett., 86, 1733, (2001)
[13] Uchida, N.; Miyazaki, T.; Kanayama, T., Phys. rev. B, 74, 205427, (2006), and the references therein
[14] Lu, J.; Nagase, S.; Sen, P.; Mitas, L., Phys. rev. lett., Phys. rev. B, 68, 155404, (2003)
[15] Miyazaki, T.; Hiura, H.; Kanayama, T., Phys. rev. B, 66, 121403(R), (2002)
[16] Reveles, J. Ulises; Khanna, S.N., Phys. rev. B, 72, 165413, (2005)
[17] Khanna, S.N.; Rao, B.K.; Jena, P., Phys. rev. lett., 89, 016803, (2002)
[18] Reveles, J. Ulises; Khanna, S.N., Phys. rev. B, 74, 035435, (2006)
[19] Guo, L.J.; Zhao, G.F.; Gu, Y.Z.; Lu, X.; Zeng, Z., Phys. rev. B, 77, 195417, (2008)
[20] Creasy, W.R.; Oʼkeefe, A.; Mcdonald, J.R., J. phys. chem., 91, 2848, (1987)
[21] Jarrold, M.F.; Ray, U.; Creegan, K.M.; Bergeron, D.E.; Castleman, A.W., J. chem. phys., J. chem. phys., 117, 3219, (2002)
[22] Gnidenko, A.A.; Zavodinsky, V.G., Semiconductors, 42, 800, (2008)
[23] Ohara, M.; Koyasu, K.; Nakajima, A.; Kaya, K., Chem. phys. lett., 371, 490, (2003)
[24] Kawamura, H.; Kumar, V.; Kawazoe, Y., Phys. rev. B, 70, 193402, (2004)
[25] Miyazaki, T.; Hiura, H.; Kanayama, T.; Sen, P.; Mitas, L.; Mpourmpakis, G.; Froudakis, G.; Andriotis, A.N.; Menon, M.; Singh, A.K.; Briere, T.M.; Kumar, V.; Kawazoe, Y., Eur. phys. J. D, Phys. rev. B, J. chem. phys., Phys. rev. lett., 91, 146802, (2000)
[26] Xiao, C.; Hagelberg, F.; Lester, W.A.; Singh, A.K.; Briere, T.M.; Kumar, V.; Kawazoe, Y.; Saranin, A.A.; Singh, A.K.; Kumar, V., Phys. rev. B, Phys. rev. lett., Nano lett., Nano lett., 2, 1243, (2002)
[27] Kresse, G.; Furthmüller, J.; Kresse, G.; Furthmüller, J., Phys. rev. B, Comput. mater. sci., 6, 15, (1996)
[28] Perdew, J.P.; Burke, K.; Ernzerhof, M., Phys. rev. lett., 77, 3865, (1996)
[29] Blöchl, P.E.; Kresse, G.; Joubert, D., Phys. rev. B, Phys. rev. B, 59, 1758, (1999)
[30] Teter, M.P.; Payne, M.C.; Allan, D.C., Phys. rev. B, 40, 12255, (1989)
[31] Henkelman, G.; Uberuaga, B.P.; Jónsson, H.; Henkelman, G.; Jónsson, H., J. chem. phys., J. chem. phys., 113, 9978, (2000)
[32] Li, S.F.; Xue, Xinlian; Chen, G.; Yuan, D.W.; Jia, Yu; Gong, X.G., J. chem. phys., 124, 224711, (2006)
[33] S.F. Li, et al., to be submitted for publication.
[34] Zhu, X.Y.; Lee, S.M.; Lee, Y.H.; Frauenheim, T., Phys. rev. lett., 85, 2757, (2000)
[35] Herzberg, G., Molecular spectra and molecular structure: spectra of diatomic molecules, vol. 1, (1950), D. van Nostrand Company, Inc. Toronto
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