Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

American Chemical Society (ACS) - Tập 115 Số 41 - Trang 11387-11393 - 2011
Jiří Kysilka1, Miroslav Rubeš1,2, Lukáš Grajciar2, Petr Nachtigall2, Ota Bludský1
1Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, CZ-16610 Prague, Czech Republic
2Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Praha 2, Czech Republic

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Schedin F., 2007, Nat. Mater., 6, 652, 10.1038/nmat1967

Lin Y. M., 2010, Science, 327, 662, 10.1126/science.1184289

Mohanty N., 2008, Nano Lett., 8, 4469, 10.1021/nl802412n

Andersson Y., 1996, Phys. Rev. Lett., 76, 102, 10.1103/PhysRevLett.76.102

Misquitta A. J., 2002, Chem. Phys. Lett., 357, 301, 10.1016/S0009-2614(02)00533-X

Hesselmann A., 2005, J. Chem. Phys., 122, 014103, 10.1063/1.1824898

Elstner M., 2001, J. Chem. Phys., 114, 5149, 10.1063/1.1329889

Grimme S., 2010, J. Chem. Phys., 132, 154104, 10.1063/1.3382344

Jurecka P., 2007, J. Comput. Chem., 28, 555, 10.1002/jcc.20570

Grafenstein J., 2009, J. Chem. Phys., 130, 124105, 10.1063/1.3079822

Jenness G. R., 2010, Phys. Chem. Chem. Phys., 12, 6375, 10.1039/c000988a

Riley K. E., 2010, Chem. Rev., 110, 5023, 10.1021/cr1000173

Rubes M., 2010, Phys. Chem. Chem. Phys., 12, 6438, 10.1039/c001155j

Rubes M., 2008, Phys. Chem. Chem. Phys., 10, 2611, 10.1039/b718701g

Rubes M., 2009, ChemPhysChem, 10, 1868, 10.1002/cphc.200900057

Rubes M., 2008, ChemPhysChem, 9, 1702, 10.1002/cphc.200800274

Grajciar L., 2010, J. Phys. Chem. Lett., 1, 3354, 10.1021/jz101378z

Jenness G. R., 2009, J. Phys. Chem. C, 113, 10242, 10.1021/jp9015307

Janowski T., 2010, Mol. Phys., 108, 249, 10.1080/00268970903397249

Gruneich A., 1998, Theor. Chem. Acc., 100, 253, 10.1007/s002140050386

Jakubikova E., 2006, J. Phys. Chem. A, 110, 9529, 10.1021/jp0680239

Rubes M., 2009, J. Phys. Chem. C, 113, 8412, 10.1021/jp901410m

Bludsky O., 2008, J. Chem. Phys., 128, 114102, 10.1063/1.2890968

Ho T. S., 1996, J. Chem. Phys., 104, 2584, 10.1063/1.470984

Soldan P., 2000, J. Chem. Phys., 112, 4415, 10.1063/1.480988

Boys S. F., 1970, Mol. Phys., 19, 553, 10.1080/00268977000101561

Woon D. E., 1993, J. Chem. Phys., 98, 1358, 10.1063/1.464303

Halkier A., 1998, Chem. Phys. Lett., 286, 243, 10.1016/S0009-2614(98)00111-0

Perdew J. P., 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Rubes M., 2009, J. Phys. Chem. C, 113, 8412, 10.1021/jp901410m

Blochl P. E., 1994, Phys. Rev. B, 50, 17953, 10.1103/PhysRevB.50.17953

MOLPRO is a package of ab initio programs written byAmos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner., H.J.(http://www.molpro.net).

Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; 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.,Gaussian09, revision B.01;Gaussian, Inc.:Wallingford, CT, 2009.

Kresse G., 1993, Phys. Rev. B, 48, 13115, 10.1103/PhysRevB.48.13115

Adler T. B., 2009, J. Chem. Phys., 130, 241101, 10.1063/1.3160675

Halkier A., 1999, Chem. Phys. Lett., 302, 437, 10.1016/S0009-2614(99)00179-7

Hesselmann A., 2010, Phys. Chem. Chem. Phys., 13, 732, 10.1039/C0CP00968G

Vidali G., 1991, Surf. Sci. Rep., 12, 133, 10.1016/0167-5729(91)90012-M

Sudiarta I. W., 2006, J. Phys. Chem. A, 110, 10501, 10.1021/jp060554+

Huff E. M., 2009, Mol. Phys., 107, 1197, 10.1080/00268970902810275

Reyes A., 2005, Int. J. Quantum Chem., 104, 335, 10.1002/qua.20558

Cabaleiro-Lago E. M., 2009, J. Chem. Phys., 130, 234307, 10.1063/1.3152577