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000002303 084__ $$2WoS$$aChemistry, Physical
000002303 084__ $$2WoS$$aMathematics, Interdisciplinary Applications
000002303 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000002303 1001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b0$$uFZJ
000002303 245__ $$aAb initio modeling of noncontact atomic force microscopy imaging of benzene on Cu(110) surface
000002303 260__ $$aNew York, NY$$bWiley$$c2008
000002303 300__ $$a2803 - 2812
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000002303 440_0 $$015782$$aInternational Journal of Quantum Chemistry$$v108$$x0020-7602$$y15
000002303 500__ $$aContract grant sponsor: DFG. Contract grant number: HO 2237/3-1 and SPP1243 Contract grant sponsor: BMBF. Contract grant number: O3N8704.
000002303 520__ $$aThe imaging of the detailed atomic structure of single organic molecules adsorbed on a Surface is still a challenge for noncontact atomic force microscopy (NC-AFM). To investigate such a NC-AFM imaging process, we performed ab initio calculations to simulate the interaction of clean silicon tips with a benzene molecule adsorbed on a Cu(110) surface. The apex structure of the AFM tip was modeled by Si4H3 and Si4H9 Clusters. These two nanotips were approached on top of three different molecular sites. The forces acting on the Si4H3 nanotip are always repulsive and lead to a displacement of the benzene molecule on the Cu(110) Surface. On the contrary, the forces acting on the Si4H9 nanotip can be attractive or repulsive depending oil the approaching molecular site. In this case, the benzene molecule can bind to the tip and is retracted from the surface. The different behavior of the two nanotips considered in our Study is analyzed in the framework of the frontier orbital theory. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 2803-2812, 2008
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000002303 65320 $$2Author$$aab initio
000002303 65320 $$2Author$$aatomic force microscopy
000002303 65320 $$2Author$$amolecule on surface
000002303 65320 $$2Author$$atip-molecule interaction
000002303 65320 $$2Author$$amolecular electronics
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000002303 7001_ $$0P:(DE-Juel1)130583$$aCaciuc, V.$$b1$$uFZJ
000002303 7001_ $$0P:(DE-HGF)0$$aHölscher, H.$$b2
000002303 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b3$$uFZJ
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000002303 8567_ $$uhttp://dx.doi.org/10.1002/qua.21793
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