000198918 001__ 198918
000198918 005__ 20181203023509.0
000198918 0247_ $$2doi$$a10.1016/j.electacta.2013.12.115
000198918 022__ $$a0013-4686
000198918 02470 $$2ISI$$a000333778300027
000198918 037__ $$aARTICLE
000198918 245__ $$aChemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies
000198918 260__ $$bPergamon-Elsevier Science Ltd$$c2014$$aOxford
000198918 269__ $$a2014
000198918 300__ $$a5
000198918 336__ $$aJournal Articles
000198918 520__ $$aThe electrochemical factors that control the interaction of a chemisorbed molecule under potential bias are identified by considering the vibrational response of carbon monoxide on a platinum electrode from first principles. Using three complementary approaches to simulate the potential bias, it is shown that the frequency shifts upon electrode bias are electrostatic in nature and give rise to the vibrational Stark effect, in which the first and second-order responses are determined by the dipole moment and the capacitance of the system, respectively. These results are rationalized by examining the central role of electrostatic screening by the metal at the atomic scale. (C) 2014 Elsevier Ltd. All rights reserved.
000198918 6531_ $$aIR spectroscopy
000198918 6531_ $$aStark effect
000198918 6531_ $$aDFT
000198918 700__ $$uMIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA$$aBonnet, Nicephore
000198918 700__ $$uPenn State Univ, Dept Mat Sci & Engn, Mat Res Inst, University Pk, PA 16802 USA$$aDabo, Ismaila
000198918 700__ $$g210230$$aMarzari, Nicola$$0246415
000198918 773__ $$j121$$tElectrochimica Acta$$q210-214
000198918 909C0 $$xU12411$$0252461$$pTHEOS
000198918 909CO $$pSTI$$particle$$ooai:infoscience.tind.io:198918
000198918 917Z8 $$x210230
000198918 937__ $$aEPFL-ARTICLE-198918
000198918 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000198918 980__ $$aARTICLE