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Вид документа : Статья из журнала Шифр издания :
Автор(ы) : Sadreev A. F., Sukhunin Y. V., Petoral R. M., Uvdal K.
Заглавие : Ground state and phase transitions in a system of arg-cysteamines self-assembled on a Au(111) crystal surface
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2004. - Vol. 120, Is. 2. - P954-960. - ISSN 0021-9606, DOI 10.1063/1.1631920 Примечания : Cited References: 38
Предметные рубрики: MOLECULAR-DYNAMICS SIMULATION HYDROGEN-BOND MONOLAYERS MODEL GOLD PEPTIDES ALKANETHIOLS ACTIVATION FILMS CYS Ключевые слова (''Своб.индексиров.''): gold--ground state--hydrogen bonds--molecules--phase transitions--self assembly--surfaces--temperature--arg-cysteamines--crystal surface--dipole moments--dipole-dipole interactions--molecular dynamics Аннотация: The translational and orientation order of arg-cysteamine molecules chemiabsorbed on the Au(111) crystal surface is considered. Couplings between carbon, nitrogen, and hydrogen atoms of the n-alkanethiols are approximated by the Lennard-Jones potential. Moreover, hydrogen bonds between oxygen and nitrogen and dipole-dipole interactions of the dipole moments of different atomic groups are taken into account. It is found that molecules are arranged in a 2x2 lattice and have the total symmetry C(6)xZ(2). The critical temperature of the phase transition to the tilted state T-c1, which breaks the symmetry C-6, is estimated to be extremely high. The spontaneous breakdown of the remaining symmetry Z(2) leads to the twisted state of the molecules and has the critical temperature T-c2=340 K. (C) 2004 American Institute of Physics.
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