000133255 001__ 133255 000133255 005__ 20240410085329.0 000133255 0247_ $$2doi$$a10.1039/c6cp04449b 000133255 0248_ $$2sideral$$a137901 000133255 037__ $$aART-2016-137901 000133255 041__ $$aeng 000133255 100__ $$aVillagómez, C.J. 000133255 245__ $$aAdsorption of single 1,8-octanedithiol molecules on Cu(100) 000133255 260__ $$c2016 000133255 5203_ $$aSingle 1,8-octanedithiol (ODT) molecules adsorbed onto the Cu(100) surface have been characterized by using scanning tunneling microscopy (STM) and studied by semi-empirical calculations. STM images have revealed two types of chiral molecules on the surface upon adsorption and both types of molecules showed two bright spots at the extremities of a small rod due to the enhanced electronic density contrast of the chemisorbed sulfur atoms. In sub-monolayer regime deposition, ODT molecules exhibit preferential adsorption directions and the relaxation mechanism is driven by the chemisorption of the two sulfur atoms in a hollow site of the surface. By means of calculations several conformations of the molecule according to the energetically favorable alkane body stretching constraint have been studied. The comparison between relaxed conformations and between calculated and experimental STM images, followed by an analysis of different orientations, has allowed determining unambiguously the most favorable position of the ODT molecule on Cu(100). 000133255 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/ 000133255 590__ $$a4.123$$b2016 000133255 591__ $$aPHYSICS, ATOMIC, MOLECULAR & CHEMICAL$$b6 / 35 = 0.171$$c2016$$dQ1$$eT1 000133255 591__ $$aCHEMISTRY, PHYSICAL$$b38 / 144 = 0.264$$c2016$$dQ2$$eT1 000133255 592__ $$a1.685$$b2016 000133255 593__ $$aPhysics and Astronomy (miscellaneous)$$c2016$$dQ1 000133255 593__ $$aPhysical and Theoretical Chemistry$$c2016$$dQ1 000133255 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000133255 700__ $$aCastanié, F. 000133255 700__ $$0(orcid)0000-0003-2953-3065$$aMomblona, C. 000133255 700__ $$aGauthier, S. 000133255 700__ $$aZambelli, T. 000133255 700__ $$aBouju, X. 000133255 773__ $$g18, 39 (2016), 27521-27528$$pPhys. chem. chem. phys.$$tPhysical chemistry chemical physics$$x1463-9076 000133255 8564_ $$s4991632$$uhttps://zaguan.unizar.es/record/133255/files/texto_completo.pdf$$yVersión publicada 000133255 8564_ $$s2795055$$uhttps://zaguan.unizar.es/record/133255/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000133255 909CO $$ooai:zaguan.unizar.es:133255$$particulos$$pdriver 000133255 951__ $$a2024-04-10-08:37:28 000133255 980__ $$aARTICLE