Hydrogen-bond induced surface core-level shift in pyridine carboxylic acids

被引:52
作者
O'Shea, JN
Luo, Y
Schnadt, J
Patthey, L
Hillesheimer, H
Krempasky, J
Nordlund, D
Nagasono, M
Brühwiler, PA
Mårtensson, N
机构
[1] Uppsala Univ, Dept Phys, S-75121 Uppsala, Sweden
[2] Royal Inst Technol, S-10044 Stockholm, Sweden
[3] Paul Scherrer Inst, CH-5232 Villigen, Switzerland
[4] Max Lab, S-22100 Lund, Sweden
关键词
synchrotron radiation photoelectron spectroscopy; X-ray absorption spectroscopy; density functional calculations; carboxylic acid;
D O I
10.1016/S0039-6028(01)01058-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Intermolecular hydrogen bonding in thick films of pyridine carboxylic acids (isonicotinic; picolinic and bi-isonicotinic acid) evaporated onto rutile TiO2(1 1 0) has been investigated with X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. These molecules are shown to be strongly H-bonded in the condensed phase, and a surface core-level shift is observed due to the presence of non-H-bonded nitrogen atoms in the surface layer. Density functional theory calculations are used to relate the experimental data to the proposed bonding configurations based on the surface termination of the known equilibrium solid-state structure. A kinetic barrier, attributed to the high degree of molecular orientation required for the formation of extended H-bonding networks, has also been investigated. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:157 / 166
页数:10
相关论文
共 33 条
[1]   DIRECT, ATOMIC ORBITAL, STATIC EXCHANGE CALCULATIONS OF PHOTOABSORPTION SPECTRA OF LARGE MOLECULES AND CLUSTERS [J].
AGREN, H ;
CARRAVETTA, V ;
VAHTRAS, O ;
PETTERSSON, LGM .
CHEMICAL PHYSICS LETTERS, 1994, 222 (1-2) :75-81
[2]  
Andersen J. N., 1991, SYNCHROTRON RAD NEWS, V4, P15
[3]  
Barth JV, 2000, ANGEW CHEM INT EDIT, V39, P1230, DOI 10.1002/(SICI)1521-3773(20000403)39:7<1230::AID-ANIE1230>3.0.CO
[4]  
2-I
[5]  
Cai CZ, 1999, ADV MATER, V11, P750, DOI 10.1002/(SICI)1521-4095(199906)11:9<750::AID-ADMA750>3.0.CO
[6]  
2-L
[7]  
Cai CZ, 1999, ADV MATER, V11, P745, DOI 10.1002/(SICI)1521-4095(199906)11:9<745::AID-ADMA745>3.3.CO
[8]  
2-X
[9]  
CASIDA ME, 1997, DEMONKS VERSION 4 0
[10]   Beamline I511 at MAX II, capabilities and performance [J].
Denecke, R ;
Väterlein, P ;
Bässler, M ;
Wassdahl, N ;
Butorin, S ;
Nilsson, A ;
Rubensson, JE ;
Nordgren, J ;
Mårtensson, N ;
Nyholm, R .
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1999, 101 :971-977