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Ab initio Study of Biphenyl Chemisorption on Si(001): Configurational Stability Научная публикация

Журнал Physical Review B, Condensed Matter and Materials Physics (up to 2016)
ISSN: 1098-0121 , E-ISSN: 1550-235X
Вых. Данные Год: 2006, Том: 73, Номер: 3, Номер статьи : 035321, Страниц : 7 DOI: 10.1103/PhysRevB.73.035321
Ключевые слова SCANNING-TUNNELING-MICROSCOPY; TOTAL-ENERGY CALCULATIONS; BINDING STATE CONVERSION; WAVE BASIS-SET; MOLECULAR-DYNAMICS; BENZENE; ADSORPTION; BENZENE/Si(100)Si(100)-(2X1); TRANSITION
Авторы Mamatkulov M. 1 , Stauffer L. 1 , Minot C. 2 , Sonnet Ph. 1
Организации
1 Laboratoire de Physique et de Spectroscopie Electronique, CNRS UMR 7014, Universite de Haute Alsace, 4 rue des frères Lumière, F-68093 Mulhouse Cedex, France
2 Laboratoire de Chimie Théorique UMR 7616 CNRS, Université Pierre et Marie Curie, 4 place Jussieu Paris 75252 cedex 05, France

Реферат: We present an ab initio energetical and structural study of the configurational stability of the biphenyl molecule adsorbed on the Si(001) surface. A number of models in biphenyl tight-bridge, butterfly, twisted, and tilted configurations are considered. For an undissociated biphenyl adsorption, the tight-bridge configuration is found to be the most stable one, slightly favored over the butterfly configuration. The effect on the stability of various parameters is investigated. The position with respect to the surface of the first phenyl ring atom (C1) on which the second ring is bound plays a determinant role. The tilted dimer under the second ring mainly acts in the biphenyl butterfly and tilted configurations, and a second ring location above a silicon down-atom favors stability. The effect of the second ring height above the surface is also discussed. Our results allow us to classify these different contributions by decreasing importance. By the hypothesis of a dissociative biphenyl adsorption, the calculated adsorption energies are clearly lower than in the corresponding undissociated model and the dissociated butterfly configuration is largely favored. Comparing our results to the experimental data, we propose some interpretations relative to the weakly and strongly chemisorbed biphenyl molecule observed in the scanning tunneling microscopy experiments.
Библиографическая ссылка: Mamatkulov M. , Stauffer L. , Minot C. , Sonnet P.
Ab initio Study of Biphenyl Chemisorption on Si(001): Configurational Stability
Physical Review B, Condensed Matter and Materials Physics (up to 2016). 2006. V.73. N3. 035321 :1-7. DOI: 10.1103/PhysRevB.73.035321 WOS Scopus РИНЦ OpenAlex
Даты:
Поступила в редакцию: 25 окт. 2005 г.
Принята к публикации: 6 дек. 2005 г.
Опубликована в печати: 19 янв. 2006 г.
Опубликована online: 19 янв. 2006 г.
Идентификаторы БД:
Web of science: WOS:000235009500109
Scopus: 2-s2.0-33144464615
РИНЦ: 48209397
OpenAlex: W2092983281
Цитирование в БД:
БД Цитирований
Web of science 23
Scopus 25
OpenAlex 25
Альметрики: