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제116회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Theoretical study of the chemical reaction of benzoic acid with Ge(100)

등록일
2015년 9월 3일 08시 37분 08초
접수번호
1171
발표코드
PHYS.P-272 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (금요일) 13:00~14:30
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
김도환
전북대학교 화학교육과, Korea
We have performed density-functional calculations in order to investigate the chemical reaction of benzoic acid with Ge(100) surface. Benzoic acid undergoes O-H dissociation, forming benzoate. Resulting benzoate has two equivalent oxygen atoms, both of which may react with electron-deficient down-Ge atom. Mono-dentate product was found to compete with bidentate bridged structures. Bidentate structures may be end-bridged between adjacent dimers within the same dimmer row. The ontop bidentate structures have two σ bonds within the same dimers, similar to those in acetate on Ge(100). Another bidentate structure having inter-dimer row bridge was also calculated, but found to be energetically unfavorable. Aromatic phenyl ring remains unreacted and shows a bright spot in simulated STM images. All of the possible products from cycloaddition which have been suggested for benzene on Ge(100) resulted in unstable structures. Simulated STM images from the optimized adsorption structure explain experimental observations well. The location of phenyl ring affects the final image. The bright spot was from unreacted π-electrons from phenyl ring. The electronic density is very concentrated at phenyl ring.

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