TY - JOUR
T1 - Unsaturated cyclic-hydrocarbon molecules on a Si(0 0 1) surface
T2 - A first-principles approach
AU - Akagi, Kazuto
AU - Tsuneyuki, Shinji
N1 - Funding Information:
The numerical calculations were performed with TAPP (Tokyo Ab initio Program Package), which has been developed in our group [9,10] on the NEC SX4 system supported by the New Program Project of the Ministry of Education and Culture and Hitachi SR8000 system of the Super Computer Center at Institute for Solid State Physics, University of Tokyo. This work was also conducted as JSPS Research for the Future Program in the Area of Atomic-Scale Surface and Interface Dynamics. The authors would like to thank J. Yoshinobu, Y. Yamashita and K. Hamaguchi for fruitful discussions.
PY - 2001/11/1
Y1 - 2001/11/1
N2 - Chemisorption of unsaturated cyclic-hydrocarbon molecules C6H10, C6H8 and C5H8 on Si(0 0 1) clean surface was investigated based on first-principles calculations, and the adsorption structures were discussed in comparison with the experimental data. As for C6H10, two kinds of stable conformation were determined, which are consistent with two types of characteristic STM images and spectroscopic data. On the other hand, we also found two kinds of adsorption structures for C6H8 molecules, but the structure supported by STM and UPS observations is slightly unstable compared with the other one, and the situation is still mysterious.
AB - Chemisorption of unsaturated cyclic-hydrocarbon molecules C6H10, C6H8 and C5H8 on Si(0 0 1) clean surface was investigated based on first-principles calculations, and the adsorption structures were discussed in comparison with the experimental data. As for C6H10, two kinds of stable conformation were determined, which are consistent with two types of characteristic STM images and spectroscopic data. On the other hand, we also found two kinds of adsorption structures for C6H8 molecules, but the structure supported by STM and UPS observations is slightly unstable compared with the other one, and the situation is still mysterious.
KW - Carbon
KW - Chemisorption
KW - Density functional calculations
KW - Self-assembly
KW - Silicon
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U2 - 10.1016/S0039-6028(01)01200-6
DO - 10.1016/S0039-6028(01)01200-6
M3 - Article
AN - SCOPUS:0035501138
SN - 0039-6028
VL - 493
SP - 131
EP - 137
JO - Surface Science
JF - Surface Science
IS - 1-3
ER -