TY - JOUR
T1 - Theoretical studies on force titration of amino-group-terminated self-assembled monolayers
AU - Wang, Junmei
AU - Zhang, Hua
AU - He, Huixin
AU - Hou, Tingjun
AU - Liu, Zhongfan
AU - Xu, Xiaojie
PY - 1998/10/5
Y1 - 1998/10/5
N2 - The structures of (3-aminopropyl)triethoxysilane (APTES), 4-aminothiophenol (4-ATP) and 4-mercaptopyridine (4-MP) self-assembled monolayers (SAMs) are studied by quantum mechanics in order to explain the force titration curves of these amino-group-terminated SAMs. The surface charges and electrostatic surface potentials derived from the ab initio calculations can give satisfactory explanations for the experimental results. We also propose a simple model to simulate the force titration process. The force between the tip and sample can be estimated according to the slope coefficient of the curve of energy versus distance. This curve can lead to a better understanding of the force titration curves of amino-group-terminated SAMs. © 1998 Elsevier Science B.V. All rights reserved.
AB - The structures of (3-aminopropyl)triethoxysilane (APTES), 4-aminothiophenol (4-ATP) and 4-mercaptopyridine (4-MP) self-assembled monolayers (SAMs) are studied by quantum mechanics in order to explain the force titration curves of these amino-group-terminated SAMs. The surface charges and electrostatic surface potentials derived from the ab initio calculations can give satisfactory explanations for the experimental results. We also propose a simple model to simulate the force titration process. The force between the tip and sample can be estimated according to the slope coefficient of the curve of energy versus distance. This curve can lead to a better understanding of the force titration curves of amino-group-terminated SAMs. © 1998 Elsevier Science B.V. All rights reserved.
KW - Ab initio calculation
KW - Chemical force microscopy
KW - Force titration
KW - Genetic algorithm
UR - http://www.scopus.com/inward/record.url?scp=0004691129&partnerID=8YFLogxK
UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-0004691129&origin=recordpage
U2 - 10.1016/S0166-1280(98)00081-5
DO - 10.1016/S0166-1280(98)00081-5
M3 - RGC 21 - Publication in refereed journal
SN - 0166-1280
VL - 451
SP - 295
EP - 303
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 3
ER -