Rotation Possibility of a Molecule Adsorbed on the Si(001) Surface: Ab initio Study | Sciact - CRIS-system of Boreskov Institute of Catalysis

Rotation Possibility of a Molecule Adsorbed on the Si(001) Surface: Ab initio Study Full article

Journal

Physical Review B, Condensed Matter and Materials Physics (up to 2016)
ISSN: 1098-0121 , E-ISSN: 1550-235X

Output data

Year: 2007, Volume: 76, Number: 11, Article number : 115333, Pages count : 7 DOI: 10.1103/PhysRevB.76.115333

Tags

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ELECTRON-GAS; PSEUDOPOTENTIALS; TRANSITION; ATOMS

Authors

Mamatkulov M. ¹ , Sonnet Ph. ¹ , Stauffer L. ¹ , Minot C. ²

Affiliations

1	Laboratoire de Physique et de Spectroscopie Electronique, Université de Haute Alsace, CNRS UMR 7014, 4 rue des Frères Lumière 68093 Mulhouse Cedex, France
2	Laboratoire de Chimie Théorique, Boîte 137 UPMC-Paris 6, 75252 Paris Cedex 05, France

We present an ab initio study of the adsorption of the 1,4′′-paratriphenyldimethylacetone molecule (trima) involving three phenyl rings and two COCH3 groups at the ends to anchor the molecule to the Si(001) surface. A preferential adsorption via the oxygen atom is found, confirming earlier near-edge x-ray fine-structure studies. Considering the trima molecule adsorbed on the surface, we propose a classification of the investigated configurations in two families which present similar characteristics in the external ring displacements and very different behavior concerning the central ring rotation. This central ring rotation is particularly investigated. Our systematic study allows further understanding of the experimental data: the phenyl-ring-underlying dimer tilt interaction is expected to play a major role in the configurational modifications observed in scanning tunneling microscopy experiments. The asymmetry of the adsorbed trima molecule with respect to the dimer rows largely stabilizes the type-I configurations in which the three phenyl rings present the same orientation, the tilt of the dimer beneath favoring a larger amplitude of the central ring rotation.

Mamatkulov M. , Sonnet P. , Stauffer L. , Minot C.
Rotation Possibility of a Molecule Adsorbed on the Si(001) Surface: Ab initio Study
Physical Review B, Condensed Matter and Materials Physics (up to 2016). 2007. V.76. N11. 115333 :1-7. DOI: 10.1103/PhysRevB.76.115333 WOS Scopus РИНЦ OpenAlex

Submitted:	May 4, 2007
Accepted:	Jul 23, 2007
Published print:	Sep 15, 2007
Published online:	Sep 26, 2007

Web of science:	WOS:000249786400087
Scopus:	2-s2.0-34848898143
Elibrary:	48209378
OpenAlex:	W2030510221

DB	Citing
Web of science	5
Scopus	6
OpenAlex	5