The electronic structure of gas phase croconic acid compared to the condensed phase: More insight into the hydrogen bond interaction

Journal of Chemical Physics

Volumn 138, Issue 1, 2013, Pages

  Bisti, F ^a   Stroppa, A ^b   Perrozzi, F ^a   Donarelli, M ^a   Picozzi, S ^b   Coreno, M ^c   De Simone, M ^d   Prince, K C ^d,e   Ottaviano, L ^a,b  

^a UNIVERSITY OF L'AQUILA   (Italy)

^b CNR SPIN l'Aquila ^*  (Italy)

^c CNR   (Italy)

^d IOM CNR LABORATORIO TASC   (Italy)

^e SINCROTRONE TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYL GROUPS; CONDENSED PHASE; CORE-LEVEL SPECTRA; DENSITY FUNCTIONAL THEORY CALCULATIONS; GASPHASE; HYDROGEN BOND INTERACTION; INTERMOLECULAR INTERACTIONS; VALENCE BAND PHOTOEMISSION SPECTROSCOPIES; VALENCE BAND SPECTRA;

BINDING ENERGY; CORE LEVELS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GASES; PHOTOELECTRON SPECTROSCOPY;

HYDROGEN BONDS;

EID: 84872056523     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4773059     Document Type: Article

References (27)

1. S. Horiuchi, Y. Tokunaga, G. Giovannetti, S. Picozzi, H. Itoh, R. Shimano, R. Kumai, and Y. Tokura, Nature (London) 463, 789 (2010). 10.1038/nature08731
2. S. Horiuchi, R. Kumai, and Y. Tokura, Adv. Mater. 23, 2098 (2011). 10.1002/adma.201100359
3. S. Horiuchi and Y. Tokura, Nature Mater. 7, 357 (2008). 10.1038/nmat2137
4. A. Stroppa, D. Di Sante, S. Horiuchi, Y. Tokura, D. Vanderbilt, and S. Picozzi, Phys. Rev. B 84, 014101 (2011). 10.1103/PhysRevB.84.014101
5. D. Di Sante, A. Stroppa, and S. Picozzi, Phys. Chem. Chem. Phys. 14, 14673-14681 (2012). 10.1039/c2cp42127e
6. P. Aplincourt, C. Bureau, J.-L. Anthoine, and D. P. Chong, J. Phys. Chem. A 105, 7364 (2001). 10.1021/jp0100194
7. G. Tu, Y. Tu, O. Vahtras, and H. Ågren, Chem. Phys. Lett. 468, 294 (2009). 10.1016/j.cplett.2008.12.023
8. J. N. O'Shea, Y. Luo, J. Schnadt, L. Patthey, H. Hillesheimer, J. Krempasky, D. Nordlund, M. Nagasono, P. A. Brühwiler, and N. Mårtensson, Surf. Sci. 486, 157 (2001). 10.1016/S0039-6028(01)01058-5
9. J. N. O'Shea, J. Schnadt, P. A. Brühwiler, H. Hillesheimer, N. Mårtensson, L. Patthey, J. Krempasky, C. Wang, Y. Luo, and H. Ågren, J. Phys. Chem. B 105, 1917 (2001). 10.1021/jp003675x
10. L. Zhang, A. Chatterjee, M. Ebrahimi, and K. T. Leung, J. Chem. Phys. 130, 121103 (2009). 10.1063/1.3106762
11. A. Garcia-Lekue, R. Gonzalez-Moreno, S. Garcia-Gil, D. F. Pickup, L. Floreano, A. Verdini, A. Cossaro, J. A. Martin-Gago, A. Arnau, and C. Rogero, J. Phys. Chem. C 116, 15378 (2012). 10.1021/jp302784r
12. A. Cossaro, M. Puppin, D. Cvetko, G. Kladnik, A. Verdini, M. Coreno, M. de Simone, L. Floreano, and A. Morgante, " Tailoring sam-on-sam formation.," J. Phys. Chem. Lett. 2, 3124-3129 (2011). 10.1021/jz201415k
13. J. S. Stevens, S. J. Byard, C. C. Seaton, G. Sadiq, R. J. Davey, and S. L. M. Schroeder, Angew. Chem., Int. Ed. 50, 9916-9918 (2011). 10.1002/anie.201103981
14. W. J. Doherty III, S. Sorensen, and R. Friedlein, J. Electron Spectrosc. Relat. Phenom. 174, 107-109 (2009). 10.1016/j.elspec.2009.05.001
15. R. González-Moreno, C. Sánchez-Sánchez, M. Trelka, R. Otero, A. Cossaro, A. Verdini, L. Floreano, M. Ruiz-Bermejo, A. García-Lekue, J. Á. Martín-Gago, and C. Rogero, J. Phys. Chem. C 115, 6849-6854 (2011). 10.1021/jp200533a
16. F. Bisti, A. Stroppa, S. Picozzi, and L. Ottaviano, J. Chem. Phys. 134, 174505 (2011). 10.1063/1.3586813
17. R. R. Blyth, R. Delaunay, M. Zitnik, J. Krempasky, R. Krempaska, J. Slezak, K. C. Prince, R. Richter, M. Vondracek, R. Camilloni, L. Avaldi, M. Coreno, G. Stefani, C. Furlani, M. de Simone, S. Stranges, and M.-Y. Adam, J. Electron Spectrosc. Relat. Phenom. 101-103, 959 (1999). 10.1016/S0368-2048(98) 00381-8
18. V. L. Deringer, V. Hoepfner, and R. Dronskowski, Cryst. Growth Des. 12, 1014-1021 (2012). 10.1021/cg201505n
19. C. N. Ramachandran and E. Ruckenstein, Comput. Theor. Chem. 973, 28 (2011). 10.1016/j.comptc.2011.06.024
20. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
21. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
22. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). 10.1063/1.2204597
23. M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys.: Condens. Matter 20, 064201 (2008). 10.1088/0953-8984/20/6/064201
24. S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). 10.1103/RevModPhys.80.3
25. N. Marom, O. Hod, G. E. Scuseria, and L. Kronik, J. Chem. Phys. 128, 164107 (2008). 10.1063/1.2898540
26. F. Bisti, A. Stroppa, M. Donarelli, S. Picozzi, and L. Ottaviano, Phys. Rev. B 84, 195112 (2011). 10.1103/PhysRevB.84.195112
27. S. J. Grabowski, Chem. Rev. 111, 2597 (2011). 10.1021/cr800346f