Novel substrates for the deposition of thin films of organic molecules suitable for optoelectronic device applications are currently searched for. Recently, we found that single crystals of -alanine, a natural amino acid, can be easily cleaved, providing clean and molecularly flat (010) surfaces. These surfaces allow preparation of high-quality crystalline thin films layers with organic molecular beam epitaxy (OMBE) [1]. In order to find further potential substrates for the heteroepitaxial growth of organic semiconductors thin films, we screened the Cambridge Structural Database (2014) by means of the TOPOS program package [2]. We were looking for crystal structures with the ability to cleave along specific crystallographic planes, possibly with cheap and non-toxic compounds exhibiting high solubility in water or non-toxic solvents. Absence of any solvates and hydrates for the searched structures was mandatory to guarantee stability to ultra-high vacuum conditions needed for OMBE. The search was performed by looking for structures with 2D hydrogen bonded networks: potassium salts of carboxylic and sulfonic acids, derivatives of aminoacids, inorganic salts of organic bases. Additionally, for some key structures we calculated intermolecular interaction energies by means of the PIXEL method [3] trying to establish the structural features that can lead to the ability of molecular crystals to cleave [4]. [1] S. Trabattoni, M. Moret, M. Campione, L. Raimondo, A. Sassella Cryst. Growth Des. 2013, 13, 4268. [2] V.A. Blatov Struct. Chem. 2012, 23, 955. [3] A. Gavezzotti J. Phys. Chem. 2002, 106, 4145; A. Gavezzotti J. Phys. Chem. 2003, 107, 2344. [4] P. Groth, Chemische Kristallographie, Verlag von Wilhelm Engelmann, Leipzig, 1906.

Moret, M., Zolotarev, P., Proserpio, D. (2014). To cleave or not to cleave: topological analysis of organic crystal structures. In Second joint AIC-SILS Conference. Program and Book Abstract (pp.161-161). Firenze.

To cleave or not to cleave: topological analysis of organic crystal structures

MORET, MASSIMO
Primo
;
2014

Abstract

Novel substrates for the deposition of thin films of organic molecules suitable for optoelectronic device applications are currently searched for. Recently, we found that single crystals of -alanine, a natural amino acid, can be easily cleaved, providing clean and molecularly flat (010) surfaces. These surfaces allow preparation of high-quality crystalline thin films layers with organic molecular beam epitaxy (OMBE) [1]. In order to find further potential substrates for the heteroepitaxial growth of organic semiconductors thin films, we screened the Cambridge Structural Database (2014) by means of the TOPOS program package [2]. We were looking for crystal structures with the ability to cleave along specific crystallographic planes, possibly with cheap and non-toxic compounds exhibiting high solubility in water or non-toxic solvents. Absence of any solvates and hydrates for the searched structures was mandatory to guarantee stability to ultra-high vacuum conditions needed for OMBE. The search was performed by looking for structures with 2D hydrogen bonded networks: potassium salts of carboxylic and sulfonic acids, derivatives of aminoacids, inorganic salts of organic bases. Additionally, for some key structures we calculated intermolecular interaction energies by means of the PIXEL method [3] trying to establish the structural features that can lead to the ability of molecular crystals to cleave [4]. [1] S. Trabattoni, M. Moret, M. Campione, L. Raimondo, A. Sassella Cryst. Growth Des. 2013, 13, 4268. [2] V.A. Blatov Struct. Chem. 2012, 23, 955. [3] A. Gavezzotti J. Phys. Chem. 2002, 106, 4145; A. Gavezzotti J. Phys. Chem. 2003, 107, 2344. [4] P. Groth, Chemische Kristallographie, Verlag von Wilhelm Engelmann, Leipzig, 1906.
poster
topological analysis of crystal structures; hydrogen bond networks; computation; data mining; TOPOS
English
Second joint AIC-SILS Conference - 15/18 september
2014
Second joint AIC-SILS Conference. Program and Book Abstract
2014
161
161
none
Moret, M., Zolotarev, P., Proserpio, D. (2014). To cleave or not to cleave: topological analysis of organic crystal structures. In Second joint AIC-SILS Conference. Program and Book Abstract (pp.161-161). Firenze.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/81126
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