Journal of the Korean Vacuum Society (한국진공학회지)

The Korean Vacuum Society (한국진공학회)
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Adsorption Stnlctures of Benzene and Pyridine on a $Si(5\;5\;12)-2{\times}1$

$Si(5\;5\;12)-2{\times}1$ 표면에 벤젠과 피리딘의 결함구조

  • Jang S. H. (Department of Chemistry and Institute of Photonics and Information Technology, Chonbuk National University) ;
  • Oh S. (Department of Chemistry and Institute of Photonics and Information Technology, Chonbuk National University) ;
  • Hahn J. R. (Department of Chemistry and Institute of Photonics and Information Technology, Chonbuk National University) ;
  • Jeong H. (Department of Physics and Institute of Photonics and Information Technology, Chonbuk National University) ;
  • Jeong S. (Department of Physics and Institute of Photonics and Information Technology, Chonbuk National University)
  • Published : 2006.01.01
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Abstract

We investigated the adsorption of benzene and pyridine on $Si(5\;5\;12)-2\times1$ at 80 K by using variable-low temperature scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The benzene molecule most strongly binds to two adatoms on the D3 and D2 units in a tilted butterfly configuration, which consists of $di-\sigma$ bonds between C atoms and Si adatoms and two C=C double bonds in the benzene molecule Pyridine molecules interact with adatom(s) on the D2 and D3 units through both Si-N dative bonding and $di-\sigma$ bonds. The dative bonding through the lone pair electrons of N atom produces a vertical configuration (pyridine-like), which is more stable than $di-\sigma$ bonds $Di-\sigma$ bonds can be formed either through Si-N1 and Si-C4 or Si-C2 and Si-C5.

[ $Si(5\;5\;12)-2{\times}1$ ] 표면에 벤젠과 피리딘의 흡착구조를 80K 온도에서 주사 터널링 현미경과 density functional theory 계산 방법으로 연구했다. 벤젠 분자는 기울어진 butterfly 형태로 $Si(5\;5\;12)-2\times1$의 D2, D3 유닛에 두 개의 adatom과 강하게 결합된다. 흡착 벤젠 분자에 두 개의 C=C 이중 결합이 있으며 탄소와 Si adatom 사이에 $di-\sigma$ 결합이 있다. 피리딘 분자는 Si-N dative 결합 또는 $di-\sigma$ 형태로 D2와 D3 유닛의 adatom과 결합을 한다 질소 원자의 홀전자쌍에 의해 결합된 dative 결합은 수직 형태의 구조를 띠며 $di-\sigma$ 결합보다 더 안정한 것으로 나타났다. $Di-\sigma$ 결합은 Si-C2와 Si-C5 또는 Si-Nl와 Si-C4으로 형성된다.

Keywords

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