The adsorption of α-AminoTiophene on Si(100)2×1 was investigated by van der Waals corrected DFT and climbing image nudged-elastic band, in view of potential applications in silicon-based technologies. The overall scenario indicates that dissociative states are more favorable than the molecular ones, the one occurring through N-C bond breakage and Si-N and Si-C bond formation, having the largest adsorption energy (2.71eV). Furthermore, this configuration is also kinetically easily accessible, being connecting to one of the physisorbed states (Phys1) by a nearly barrierless transition. Also the molecular states are relatively easily kinetically accessible, with transition barriers from the corresponding physisorbed states in the 0.05-0.30eV range. At variance with this, the transitions to the dissociative state characterized by N-H bond breakage and Si-N and Si-H bond formation (N-H Diss) either from physisorbed or from molecular states are all significantly higher, i.e. in the 0.63-2.70eV range. Finally, the effects of the coverage on the adsorption energy were evaluated for the N-H Diss configuration and indicating a gain, whose extent depends both on the coverage and on the surface arrangement, i.e. whether cis or trans. The trend is different if the vdW forces are excluded.

Carbone, M. (2017). α -Amino Thiophene on Si(100)2 × 1: Adsorption and transition states investigated by van der Waals corrected DFT and CI-NEB. JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 16(1), 1740001 [10.1142/S0219633617400016].

α -Amino Thiophene on Si(100)2 × 1: Adsorption and transition states investigated by van der Waals corrected DFT and CI-NEB

CARBONE, MARILENA
2017

Abstract

The adsorption of α-AminoTiophene on Si(100)2×1 was investigated by van der Waals corrected DFT and climbing image nudged-elastic band, in view of potential applications in silicon-based technologies. The overall scenario indicates that dissociative states are more favorable than the molecular ones, the one occurring through N-C bond breakage and Si-N and Si-C bond formation, having the largest adsorption energy (2.71eV). Furthermore, this configuration is also kinetically easily accessible, being connecting to one of the physisorbed states (Phys1) by a nearly barrierless transition. Also the molecular states are relatively easily kinetically accessible, with transition barriers from the corresponding physisorbed states in the 0.05-0.30eV range. At variance with this, the transitions to the dissociative state characterized by N-H bond breakage and Si-N and Si-H bond formation (N-H Diss) either from physisorbed or from molecular states are all significantly higher, i.e. in the 0.63-2.70eV range. Finally, the effects of the coverage on the adsorption energy were evaluated for the N-H Diss configuration and indicating a gain, whose extent depends both on the coverage and on the surface arrangement, i.e. whether cis or trans. The trend is different if the vdW forces are excluded.
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/03 - Chimica Generale e Inorganica
English
CI-NEB; DFT; Multifunctional molecule adsorption; Si(100)2 × 1; vdW forces; Computer Science Applications1707 Computer Vision and Pattern Recognition; Physical and Theoretical Chemistry; Computational Theory and Mathematics
http://www.worldscinet.com/jtcc/jtcc.shtml
Carbone, M. (2017). α -Amino Thiophene on Si(100)2 × 1: Adsorption and transition states investigated by van der Waals corrected DFT and CI-NEB. JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY, 16(1), 1740001 [10.1142/S0219633617400016].
Carbone, M
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/182138
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