Рубрики:
MOLECULAR-DYNAMICS SIMULATION
HYDROGEN-BOND
MONOLAYERS
MODEL
GOLD
PEPTIDES
ALKANETHIOLS
ACTIVATION
FILMS
CYS
Кл.слова (ненормированные):
Gold -- Ground state -- Hydrogen bonds -- Molecules -- Phase transitions -- Self assembly -- Surfaces -- Temperature -- Arg-cysteamines -- Crystal surface -- Dipole moments -- Dipole-dipole interactions -- Molecular dynamics
MOLECULAR-DYNAMICS SIMULATION
HYDROGEN-BOND
MONOLAYERS
MODEL
GOLD
PEPTIDES
ALKANETHIOLS
ACTIVATION
FILMS
CYS
Кл.слова (ненормированные):
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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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden
ИФ СО РАН
Kirensky Institute of Physics, 660036, Krasnoyarsk, Russian Federation
Dept. of Phys. and Msrmt. Technology, Linkoping University, S-581 83 Linkoping, Sweden
Доп.точки доступа:
Sadreev, A. F.; Садреев, Алмаз Фаттахович; Sukhunin, Y. V.; Petoral, R. M.; Uvdal, K.