메뉴 건너뛰기




Volumn 113, Issue 11, 2009, Pages 2565-2571

Dissociative adsorption of hydrogen molecule on aluminum clusters: Effect of charge and doping

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM CLUSTERS; CHARGED CLUSTERS; CLOSED SHELLS; DISSOCIATIVE ADSORPTIONS; DISSOCIATIVE CHEMISORPTIONS; HYDROGEN MOLECULES; ISOLATED SPECIES; MOLECULAR HYDROGENS; NEUTRAL CLUSTERS; REACTION BARRIERS;

EID: 64349113615     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809619q     Document Type: Article
Times cited : (62)

References (45)
  • 3
    • 4244122464 scopus 로고    scopus 로고
    • Hammer, B.; Jacobsen, K. W.; N0rskov, J. K. Phys. Rev. Lett. 1992, 69, 1971-1974.
    • Hammer, B.; Jacobsen, K. W.; N0rskov, J. K. Phys. Rev. Lett. 1992, 69, 1971-1974.
  • 6
    • 0001299442 scopus 로고
    • Paul, J. Phys. Rev. B 1988, 37, 6164-6174.
    • (1988) Phys. Rev. B , vol.37 , pp. 6164-6174
    • Paul, J.1
  • 32
    • 64349104758 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C; Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y. Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, 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, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C; Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T
    • Frisch, M. J. ; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y. Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; 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.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C; Pople, J. A. Gaussian 03, Rev. D.01; Gaussian, Inc., Wallingford CT, 2004.
  • 33
    • 64349084722 scopus 로고    scopus 로고
    • Werner, H.-J, Knowles, P. J, Lindh, R, Schiitz, M, Celani, P, Korona, T, Manby, F. R, Rauhut, G, Amos, R. D, Bernhardsson, A, Berning, A, Cooper, D. L, Deegan, M. J. O, Dobbyn, A. J, Eckert, F, Hampel, C, Hetzer, G, Lloyd, A. W, McNicholas, S. J, Meyer, W, Mura, M. E. Nicklass, A, Palmieri, P, Pitzer, R, Schumann, U, Stoll, H, Stone, A. J, Tarroni, R, Thorsteinsson, T. MOLPRO, version 2006.1; see
    • Werner, H.-J.; Knowles, P. J.; Lindh, R.; Schiitz, M.; Celani, P.; Korona, T.; Manby, F. R.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C. ; Hetzer, G. ; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E. Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, version 2006.1; see http://www.molpro.net.
  • 39
    • 64349085344 scopus 로고    scopus 로고
    • Our theoretical calculations indicate that the Ali2Mg cluster is a stable structure with DSd symmetry, due to a Jahn-Teller distortion, and a binding energy of 29.62 eV, which exists in the 3Alg triplet electronic state, in contrast to the recent report of Lu et al. 39
    • lg triplet electronic state, in contrast to the recent report of Lu et al. 39
  • 41
    • 64349117096 scopus 로고    scopus 로고
    • The atop(l)-atop(2) and atop(l)-bridge(l,2) isomers are both saddle points on the potential energy surface. The atop(l)-hollow(l,2,2) isomer is a local minimum but the IRC analysis does not link the transition state to this structure.
    • The atop(l)-atop(2) and atop(l)-bridge(l,2) isomers are both saddle points on the potential energy surface. The atop(l)-hollow(l,2,2) isomer is a local minimum but the IRC analysis does not link the transition state to this structure.
  • 42
    • 64349101215 scopus 로고    scopus 로고
    • In our previous study,35 we reported on the C2 symmetric 3B triplet state of Al13+ due to computational limitations at the time. However, in this work we report reaction barriers and enthalpies relative to the slightly lower energy CI singlet structure at all levels of theory
    • + due to computational limitations at the time. However, in this work we report reaction barriers and enthalpies relative to the slightly lower energy CI singlet structure at all levels of theory.
  • 45
    • 64349108460 scopus 로고    scopus 로고
    • 12Mg clusters, and the binding of the H atoms is quite strong (1.77 and 2.36 eV, respectively).
    • 12Mg clusters, and the binding of the H atoms is quite strong (1.77 and 2.36 eV, respectively).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.