Adsorption structure of a single C60 molecule on Si(111)-(7 × 7) : Density-functional calculations
作者： Ji Young Lee , Myung Ho Kang
DOI: 10.1016/J.SUSC.2008.02.014
关键词:
摘要: Abstract We have studied the structure and bonding nature of a single C60 molecule adsorbed on Si(1 1 1)-(7 × 7) surface using density-functional theory calculations. Based total-energy calculations scanning-tunneling-microscopy (STM) simulations, we propose structural model for most representative adsorption configuration reported by STM experiments. In this model, adsorbs at position about 1 A apart from middle half unit cell with C–C bond shared pentagon hexagon rings facing down toward surface. find in calculated density states that highest occupied molecular orbital (HOMO) peak is resolved interaction into two levels, good agreement photoelectron spectroscopy data. It shown charge characters affected electronic molecule-surface basically C–Si covalent bondings.
harvard.edu
elsevier.com
sci-hub.se 参考文章(24)
Mark A Reed, C Zhou, CJ Muller, TP Burgin, JM Tour, Conductance of a Molecular Junction Science. ,vol. 278, pp. 252- 254 ,(1997) , 10.1126/SCIENCE.278.5336.252
G.-C. Liang, A. W. Ghosh, Identifying contact effects in electronic conduction through C60 on silicon. Physical Review Letters. ,vol. 95, pp. 076403- ,(2005) , 10.1103/PHYSREVLETT.95.076403
J. P. Perdew, Alex Zunger, Self-interaction correction to density-functional approximations for many-electron systems Physical Review B. ,vol. 23, pp. 5048- 5079 ,(1981) , 10.1103/PHYSREVB.23.5048
James A. Theobald, Neil S. Oxtoby, Michael A. Phillips, Neil R. Champness, Peter H. Beton, Controlling molecular deposition and layer structure with supramolecular surface assemblies Nature. ,vol. 424, pp. 1029- 1031 ,(2003) , 10.1038/NATURE01915
Ji Young Lee, Myung Ho Kang, Structure and bonding nature of C 60 ∕ Si ( 100 ) − c ( 4 × 4 ) : Density-functional theory calculations Physical Review B. ,vol. 75, pp. 125305- ,(2007) , 10.1103/PHYSREVB.75.125305
J.I Pascual, J Gómez-Herrero, C Rogero, A.M Baró, D Sánchez-Portal, E Artacho, P Ordejón, J.M Soler, Seeing molecular orbitals Chemical Physics Letters. ,vol. 321, pp. 78- 82 ,(2000) , 10.1016/S0009-2614(00)00337-7
P Moriarty, MD Upward, AW Dunn, Y-R Ma, PH Beton, D Teehan, None, C 60 -terminated Si surfaces: Charge transfer, bonding, and chemical passivation Physical Review B. ,vol. 57, pp. 362- 369 ,(1998) , 10.1103/PHYSREVB.57.362
C. Cepek, P. Schiavuta, M. Sancrotti, M. Pedio, Photoemission study of C 60 / S i ( 111 ) adsorption as a function of coverage and annealing temperature Physical Review B. ,vol. 60, pp. 2068- 2073 ,(1999) , 10.1103/PHYSREVB.60.2068
David Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review B. ,vol. 41, pp. 7892- 7895 ,(1990) , 10.1103/PHYSREVB.41.7892
Joachim Schnadt, Paul A Brühwiler, Luc Patthey, James N O'shea, Sven Södergren, Michael Odelius, Rajeev Ahuja, Olof Karis, Margit Bässler, Petter Persson, Hans Siegbahn, Sten Lunell, Nils Mårtensson, None, Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor Nature. ,vol. 418, pp. 620- 623 ,(2002) , 10.1038/NATURE00952