Azobenzene-Metal Junction as a Mechanically and Opto-Mechanically Driven Switch

Mechanically and opto–mechanically controlled azobenzene (AB) switch based on AB–metal break–junction have been studied using ab–initio simulations. It was found that both cis→trans and trans→cis mechanically driven switchings in the lowest singlet state are possible. Bidirectional optical switching of mechanically strained AB through first excited singlet state was also predicted provided that the length of the molecule is adjusted towards the target isomer equilibrium length.

[1]  D. Marx,et al.  Mechanochemistry and thermochemistry are different: stress-induced strengthening of chemical bonds. , 2008, Physical review letters.

[2]  J. C. Love,et al.  Architectures for Molecular Electronic Computers , 2002 .

[3]  R. Ahlrichs,et al.  Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene. , 2003, Journal of the American Chemical Society.

[4]  Teter,et al.  Separable dual-space Gaussian pseudopotentials. , 1996, Physical review. B, Condensed matter.

[5]  F. Bernardi,et al.  On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1. , 2004, Journal of the American Chemical Society.

[6]  Martin Konôpka,et al.  Detaching thiolates from copper and gold clusters: which bonds to break? , 2004, Journal of the American Chemical Society.

[7]  Johannes Grotendorst,et al.  Modern methods and algorithms of quantum chemistry , 2000 .

[8]  H. Gaub,et al.  First-principles simulation of the photoreaction of a capped azobenzene: the rotational pathway is feasible. , 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

[9]  A. Curioni,et al.  Car-Parrinello molecular dynamics on massively parallel computers. , 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

[10]  S. J. van der Molen,et al.  One-way optoelectronic switching of photochromic molecules on gold. , 2003, Physical review letters.

[11]  D. Marx.  Ab initio molecular dynamics: Theory and Implementation , 2000 .

[12]  J.C. Ellenbogen,et al.  Architectures for molecular electronic computers. I. Logic structures and an adder designed from molecular electronic diodes , 2000, Proceedings of the IEEE.

[13]  Luis Moroder,et al.  Single-Molecule Optomechanical Cycle , 2002, Science.

[14]  M. Parrinello,et al.  Molecular dynamics in low-spin excited states , 1998 .

[15]  J. Ihm,et al.  Conformational molecular switch of the azobenzene molecule: a scanning tunneling microscopy study. , 2006, Physical review letters.

[16]  Hongkun Park,et al.  Kondo resonance in a single-molecule transistor , 2002, Nature.

[17]  N. D. Lang,et al.  Measurement of the conductance of a hydrogen molecule , 2002, Nature.

[18]  S. Goedecker,et al.  Relativistic separable dual-space Gaussian pseudopotentials from H to Rn , 1998, cond-mat/9803286.

[19]  I. Frank,et al.  Restricted open-shell Kohn–Sham theory for π–π* transitions. I. Polyenes, cyanines, and protonated imines , 2003 .

[20]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[21]  G. Hartley,et al.  The Cis-form of Azobenzene , 1937, Nature.

[22]  Giovanni Granucci,et al.  Are azobenzenophanes rotation-restricted? , 2005, The Journal of chemical physics.

[23]  F. Bernardi,et al.  A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization , 2004 .

[24]  Jonas I. Goldsmith,et al.  Coulomb blockade and the Kondo effect in single-atom transistors , 2002, Nature.

[25]  Jacobsen,et al.  Interatomic interactions in the effective-medium theory. , 1987, Physical review. B, Condensed matter.

[26]  J. Andersson,et al.  Flash photolysis experiments in the vapour phase at elevated temperatures I: spectra of azobenzene and the kinetics of its thermal cis-trans isomerization , 1982 .

[27]  J. Gimzewski,et al.  Electronics using hybrid-molecular and mono-molecular devices , 2000, Nature.