Formation of p-coupled organic wire on the Si(0 0 1)[2 1] surface
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1 Chemical Physics Letters 400 (2004) Formation of p-coupled organic wire on the (0 0 1)[2 1] surface Alain Rochefort *, Alexandre Beausoleil Département de génie Physique and Regroupement québécois sur les matériaux de pointe (RQMP), École Polytechnique de Montréal, C.P. 6079, Succ., Centre-ville, Montréal, Qué., Canada 3C 3A7 Received 30 July 2004; in final form 29 October 2004 Abstract The stability and electronic properties of highly packed 1-hexyl-naphthalene (Nap) molecular wire on (0 0 1) have been studied with first principles DFT method. Nap assembles into a 1D arrangement on the (0 0 1)[2 1] surface on which molcules adopt a commensurate structure along a dimer row with an intermolecular distance of 3.8 Å. Nap is attached to the surface through the hexyl chain, and stands normal to the surface. This highly packed structure leads to the formation of delocalized p-orbitals over the entire wire but essentially localized on the naphthalene counterpart, and well separated from the surface states. Cohesion energy within the wire arises from a significant attraction between hexyl chains, and to a weaker stabilizing p p interaction between naphthalenes. Ó 2004 Elsevier B.V. All rights reserved. 1. Introduction Future development of high performance organic electronic component such as transistor is strongly dependant on our understanding and control of p-electron overlap in conjugated molecules or polymers that is responsible for electrical conduction. Typical organic electronic materials are usually characterized by weak p-overlap, and hence lead to a rather low carrier mobility (<1 cm 2 /Vs) material. After improving intermolecular p-overlap by exploiting different molecular configurations [1,2] and self-assembling characteristics through a judicius choice of functionnal groups [3,4], one can expect a radical change in transport regime from slow polaronic to fast band-transport [1,2,5]. The more direct route to improve p-overlap in organic crystals such as oligophenylene compounds [6,7] or other type of conjugated polymers [8] consists in applying high pressure conditions (5 GPa) on the materials. * Corresponding author. Fax: addresses: alain.rochefort@polymtl.ca (A. Rochefort), alexandre.beausoleil@polymtl.ca (A. Beausoleil). Another possibility is by choosing appropriate substituents on the molecules to help molecular units to closely stack through intermolecular bonds such as hydrogen bonding [3,4]. On the other hand, there is few experimental examples of self-assembled monolayer (SAM) on surfaces where significant p p interaction has been directly demonstrated, [9] but there are several others in which its presence was mentionned or proposed [10,11]. Most of recent experiments on SAMs were focusing on the thiols/au system for which one has to compromise between the strength of the molecular adhesion on the surface via the S anchoring group, and the ability of an ensemble of molecules to form a large and well-ordered domain [12 14]. Other specific efforts on the growth of SAMs on semiconducting single-crystal [10,15 20] were attempting to form strong covalent bonding between an organic molecule and the surface. Straight lines of grafted styrene molecule were successfully prepared along the dimer row direction of the (0 0 1)[2 1] surface [10]. These molecular lines were made of more than 30 styrene molecules well-separated by 3.8 Å, which corresponds to the distance between dimer on the hydrogen-terminated /$ - see front matter Ó 2004 Elsevier B.V. All rights reserved. doi: /j.cplett
2 348 A. Rochefort, A. Beausoleil / Chemical Physics Letters 400 (2004) (0 01)[2 1] surface. This self-directed growth approach produces a closely packed and well-defined molecular assembly that should favor a significant p- overlap between conjugated molecules. In this study, we present the results of first principles DFT-LSD calculations on the structural and electronic properties of 1-hexyl naphthalene (Nap) assembled on the (0 01)[2 1] surface. The main interest in Nap molecule for potential electrical transport applications is the presence of the C 6 alkyl chain that should allow to electronically isolate the p-rich naphthalene (Nap) fragment from low binding energy states of the cluster. For the case of stacked Nap molecule in an ordered 1D structure, we are anticipating to create a p-resonant intermolecular channel near Fermi energy which is essentially localized in the Nap region, and where band conduction or resonant tunneling can efficiently take place. 2. Computational details The electronic structure calculations were performed with the density functional theory (DFT) NwChem [21,22] software package within Local Spin Density (LSD) approximation. The Vosk Wilk Nusair (VWN) potential [23], which is thought to represent the LSD limit, has been used. This VWN potential within DFT formalism was shown to provide an accurate description of physical properties of complexes containing a mixture of organic and metallic species [24]. We used standard all-electron double-f basis sets for carbon, silicon and hydrogen atoms. During the geometry optimization, the adsorbed organic fragments were fully optimized while the structure of the remaining silicon cluster which modeled the -terminated (001)[2 1] surface was fixed. Density of states (DOS) plots were generated by convoluting the computed electronic structure with a 50:50 combination of Gaussian and Lorentzian functions. In order to analyze the nature of the energy bands, we performed projection on the density of states where each molecular orbital was weighted by the contribution obtained from a Mulliken analysis for a specific fragment of the complex. 3. Results and discussion 3.1. Structural properties Typical optimized cluster models obtained from the study of molecular wire formation are shown in Fig. 1, where two 1-hexyl-naphthalene (Nap) molecules form C covalent bonds along the dimer row direction of the reconstructed (0 0 1)[2 1] surface. In this study, we considered molecular assemblies made of one, two and four Nap molecular units. As shown in Fig. 1, Nap molecules adopt an upright conformation where the alkyl chain is practically normal to the surface. The calculated geometry is consistent with previous works on hydrocarbons adsorption on surfaces where the tilt angle of alkyl chains from the surface normal strongly depends on the orientation of surface dangling bonds or terminal hydrogen atoms [10,15,16]. In general, the geometry of the alkyl chain tends to respect the sp 3 coordination of surface atoms to form a C covalent bond in a similar orientation than the bond. Fig. 1. Typical molecular models of optimized complexes in which two 1-hexyl naphthalene molecules are adsorbed on a (001)[2 1] surface. Model 2 represents a perfectly aligned arrangement while in model 2 0, one of the molecule is rotated by 180.
3 A. Rochefort, A. Beausoleil / Chemical Physics Letters 400 (2004) In addition, the interplanar distance between face-toface aromatic rings is similar to the separation between two dimer rows, i.e., 3.8 Å. This result is in good agreement with previous work on the self-directed growth of styrene on (1 00) surface [10]. An important consequence of such a molecular alignment of the aromatic rings is the resulting short distance between hexyl chains where the shortest C C distance is 3.8 Å. This intermolecular distance is similar to the interchain distances reported for solid state hexane and other alkanes [25]. Furthermore, the close proximity of Nap units we found on surface also suggests that an additional energy could contribute to the attractive energy that is related to the existence of p p interaction between aromatic naphthlene fragments. Fig. 2 shows different dissociation energies (D e ) for the first and second R bond where R is Nap or for complexes containing one (1) ortwo(2, 2 0 ) molecular units. The dissociation paths A and C give energies for homolytic bond breaking where the final products are doublet states, while the path B considers the dissociation into an alkene and the -saturated cluster. In complex 1, a single Nap molecule is bonded to the surface, and the dissociation energy for homolytic C bond breaking is relatively high, i.e., 3.61 ev (83 kcal/ A B C D e (ev) 3.61 (1) 3.88, 3.75 (2) 3.78, 3.75 (2') 1.82 (1) 2.13, 1.84 (2) 2.03, 1.84 (2') 3.64, 3.79 Fig. 2. Dissociation energies (D e ) and path (A, B, C) for the dissociation of the first and second R bond where R is Nap (A, B) or (C). The complexes containing one and two Nap molecules are identified by 1 and 2 (2 0 ), respectively. mol). Surprisingly, this value is in the same range as the energy needed to remove an hydrogen atom from a similar site on the surface, i.e., 3.64 ev (84 kcal/ mol). Considering the usual overestimation of D e within DFT-LDA limits, this last value agrees well with reported bond dissociation enthalpies of -based compound [26]. The fact that dissociation energy for Nap and is quite similar suggests that the two dissociation processes should compete. On the other hand, the calculated energy difference between path B and A is around 1.8 ev, and clearly indicates that the dissociation of the bond would constitute the more energetically demanding process and possibly the limiting step in the reaction. The more interesting results occur with molecular wires made of at least two Nap units. Following path A for complex 2, the dissociation energy for the first Nap unit is 3.88 ev (90 kcal/mol), and the value of D e slightly decreases to 3.75 (86 kcal/mol) for the remaining Nap molecule neighboring a dangling bond. A similar trend is observed for the dissociation path B. ence, the presence of a second Nap molecule improves the stability of the first Nap by 0.27 ev (6 kcal/mol). This improved stability or cohesion energy is related to an attractive intermolecular interaction. In order to quantify the different energy involved, we have calculated the energy associated to two isolated hexane molecules in a configuration similar to the complex 2 of Fig. 1. We found an attractive energy of 0.19 ev (5 kcal/mol) between two parallel C 6 hexane chains. ence, this gives a remaining attractive p p interaction of approximately ( ) ev = 0.08 ev (2 kcal/mol). This additional cohesion energy [27] induced by p p interaction agrees well with the MP2 calculated binding energies of naphthalene or benzene dimers [28]. This improved stability through p p stacking is nicely supported by the results obtained for complex 2 0 where one of the Nap units was rotated by 180 around the normal axis (see Fig. 1). Even if the complex is significantly stable in this specific geometry, the p p overlap is clearly smaller than when Nap units are perfectly stacked as in complex 2. Consequently, the energy needed to remove the first Nap molecule, 3.78 ev, is smaller than when p p overlap is maximized such as in complex 2, i.e., 3.88 ev. It is also interesting to note that the dangling bond tends to stabilize Nap on the surface. For example, D e of the second Nap unit in complex 2, 3.75 ev (86 kcal/mol), is slightly higher than when the dangling bond is saturated with hydrogen, 3.61 ev (83 kcal/mol), such as in complex 1. This last observation with dangling bond is also valid for bond dissociation, where D e for the second hydrogen (3.79 ev) is slightly higher than for the first hydrogen atom (3.64 ev). Finally, the results obtained on a four (4) Nap units wire show similar structural properties such as a com-
4 350 A. Rochefort, A. Beausoleil / Chemical Physics Letters 400 (2004) mensurate structure of Nap molecules along the dimer row direction on the (001) surface, and is characterized by a relatively short interplanar distance of 3.8 Å. nce we have limited our study to final products, the energetics of the entire surface reaction path involving a chain reaction from the adsorption of the insaturated molecule, followed by hydrogen abstraction to complete the coordination of the adsorbate and to create the next dangling bond need to be elucidated. Nevertheless, once Nap is assembled on the (001) surface, it forms a quite stable low dimensional structure in which the molecular units are closely packed and where we observe a significant delocalization of frontier p p* orbitals through p-coupling. DOS (states/ev) VB E F PDOS Nap/ CB Energy (ev) total DOS isolated Nap 3.2. Electronic properties We have previously shown that a substantial dispersion of valence (p) and conduction (p*) bands occurs for arenes-assembled wires in which the interplanar distance is in the range of Å [5]. For short interplanar distances, the transport property between units of the molecular assembly (lateral transport) was theoretically predicted to show a drastic transition from a low mobility polaronic transport to an efficient band transport regime. The formation of well delocalized wavefunction in the vicinity of the band gap is clearly responsible of this regime transition. In the following section, we emphasize the variation of electronic properties of the molecular wire as a function of the number of Nap units in the assembly. Fig. 3 shows the density of states (DOS) of complex 2 on which we also have projected the contribution of 1-hexyl naphthalene units, and Fig. 4 gives a representation of individual wavefunction of states in the vicinity of the OMO LUMO gap (LG). This last figure confirms that the electronic interaction of Nap with the cluster is limited to the region where bonds occur, i.e., near the terminal atoms of the alkyl chain. Isolated Nap molecule has a large LG of 3.4 ev, where the OMO and LUMO are p and p* orbitals respectively, both essentially localized on the naphthalene fragment. On the other hand, the band gap found for the (0 01) model ( ) cluster (2.8 ev) is much larger than bulk value (1.2 ev), but is consistent with band gaps found for confined clusters and quantum dots with similar size [29]. The LG for Nap complexes is approximately 2.3 ev, the OMO is centered on the naphthalene region of Nap while the LUMO is localized on the cluster. This indicates that the OMO of the Nap assembly lies in the gap of the cluster as identified by the down arrow in Fig. 3. The OMO LUMO separation of Nap is not significantly influenced by the cluster to a point where Fig. 3. Density of states (DOS) of the complex 2 (unfilled curve) on which a projection of the contribution from the Nap molecules (dark-grey area) is superposed. In order to emphasize the change in DOS, the DOS of an isolated Nap molecule (light-grey area) is also included. the p p* gap (3.4 ev) of Nap in complex 1 is similar to the isolated Nap case (3.4 ev). Then, we can assume that a change in LG in the molecular assembly would essentially be related to intermolecular interaction between Nap units. ence, once the Nap units are closely stacked and separated by 3.8 Å on the (0 0 1) surface, the p p* separation (indicated by arrows in Fig. 4) decreases sharply from 3.4 to 2.9 ev (3.1 ev for complex 2 0 ), then to 2.7 ev for respectively, one, two, and four molecular unit wires (see also Fig. 3). The decreasing p p* separation with the number of molecular units in the wire is related to the existence of substantial p-interaction between assembled molecules that tends to delocalize and disperse the valence and conduction bands, and gradually close the gap [5]. In addition, based on extended ückel theory calculations on oligoacenes such as benzene, naphthalene and anthracene-based molecular wires in a similar packed configuration [30], we are expecting that this decreasing p p* separation should converge rapidly to a stable value once the assembly contains more than 10 molecular units. milarly to the case of 4,4 0 -biphenyldithiol [5], the packing of individual valence band p-orbital into a 1D structure leads to the formation of an anti-bonding p*-stacked band, and reversely, the packing of conduction band p*-orbitals gives an overall bonding p-stacked band (see Fig. 4). These delocalized p-stacked bands create new electron/hole transport channel, in which a resonant tunneling can efficiently take place. The creation of well delocalized wavefunction along the molecular assembly appears the more interesting property for molecular electronic applications. This type of organic assembly promises to show strong modulations of the current and a significantly high mobility [1,2,5].
5 A. Rochefort, A. Beausoleil / Chemical Physics Letters 400 (2004) Fig. 4. Representation of the molecular wavefunction in the vicinity of Fermi energy. OMO and LUMO of the complex are clearly identified, while OMO LUMO separation on the Nap wire is indicated by the arrows. 4. Conclusions The results of our DFT-based calculations predict that 1-hexyl naphthalene can form a stable and tightly bound 1D-dimensional nanostructure on the (0 0 1) surface. The cohesion and stability of the molecular wire is due to two attractive interactions: (1) between anchored alkyl chains, and (2) to a lesser extent by p p overlap between aromatic fragments. The formation of a 1D stacked structure with a short intermolecular distance of 3.8 Å has an important influence on the resulting electronic properties. Firstly, the OMO LUMO separation of the active Nap packing decreases with the number of molecules in the wire, and should converge to a stable value for longer wire. Secondly, the closed packing of Nap molecules induces the formation of well-delocalized wavefunctions along the 1D direction, that are reminiscent of p p interaction of frontier orbitals. Finally, this study shows that silicon substrate constitutes an appealing materials for the creation of well-organized and stable nanostructures for future molecular electronic applications. Acknowledgements This work was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC). A.B. acknowledges NSERC and the Groupe de recherche en physique et technologie des couches minces (GCM) for summer scolarships. We also thank the Réseau québécois de calcul haute performance (RQCP) for providing computational facilities. References [1]. rringhaus, P.J. Brown, R.. Friend, M.M. Nielsen, K. Bechgaard, B.M.W. Langeveld-Voss, A.J.. Spiering, R.A.J. Janseen, E.W. Meijer, P. erwig, D.M. de Leeuw, Nature 401 (1999) 685. [2]. rringhaus, R.J. Wilson, R.. Friend, M. Inbasekaran, W. Wu, E.P. Woo, M. Grell, D.D.C. Bradley, Appl. Phys. Lett. 77 (2000) 406. [3] M.L. Bushed, A. wang, P.W. Stephens, C. Nuckolls, J. Am. Chem. Soc. 123 (2001) [4] Q. Miao, T.-Q. Nguyen, T. Someya, G.B. Blanchet, C. Nuckolls, J. Am. Chem. Soc. 125 (2003) [5] A. Rochefort, R. Martel, Ph. Avouris, Nano Lett. 2 (2003) 877. [6] P. Puschnig, C. Ambrosch-Draxl, G. eimel, E. Zojer, R. Resel, G. Leising, M. Kriechbaum, W. Graupner, Synthetic Met. 116 (2001) 327. [7] P. Puschnig, C. Ambrosch-Draxl, K. ummer, G. eimel, M. Oehzelt, R. Resel, Phys. Rev. B 67 (2003) [8] M. Chandrasekhar, S. Guha, W. Graupner, Adv. Mater. 13 (2001) 613. [9] T. Ishida, W. Mizutani, N. Choi, U. Akiba, M. Fujihira,. Tokumoto, J. Phys. Chem. B 104 (2000) [10] G.P. Lopinski, D.D.M. Wayner, R.A. Wolkow, Nature 406 (2000) 48. [11] M.. Zareie,. Ma, B.W. Reed, A.K.-Y. Jen, M. Sarikaya, Nano Lett. 3 (2003) 139. [12] P.E. Laibinis, G.M. Whitesides, D.L. Allara, Y.-T. Tao, A.N. Parikh, R.G. Nuzzo, J. Am. Chem. Soc. 113 (1991) [13] F. Schreiber, Prog. Surf. Sci. 65 (2000) 151. [14] J.. Fendler, Chem. Mater. 13 (2001) [15] M.R. Linford, C.E.D. Chidsey, J. Am. Chem. Soc. 115 (1993) [16] M.R. Linford, P. Fenter, P.M. Eisenberger, C.E.D. Chidsey, J. Am. Chem. Soc. 117 (1995) [17] R.J. amers, J.S. ovis, S. Lee,. Liu, J. Shan, J. Phys. Chem. B 101 (1997) [18] R.L. Cicero, C.E.D. Chidsey, G.P. Lopinski, D.D.M. Wayner, R.A. Wolkow, Langmuir 18 (2002) 305. [19] P. Allongue, C. enry de Villeneuve, G. Cherouvrier, R. Cortès, M.-C. Bernard, J. Electroanal. Chem (2003) 161.
6 352 A. Rochefort, A. Beausoleil / Chemical Physics Letters 400 (2004) [20] N.P. Guisinger, M.E. Greene, R. Basu, A.S. Baluch, M.C. ersam, Nano Lett. 4 (2004) 55. [21] T.P. Straatsma, E. Aprà, T.L. Windus, M. Dupuis, E.J. Bylaska, W. de Jong, S. irata, D.M.A Smith, M. ackler, L. Pollack, R. arrison, J. Nieplocha, V. Tipparaju, M. Krishnan, E. Brown, G. Cisneros, G. Fann,. Fruchtl, J. Garza, K. irao, R. Kendall, J. Nichols, K. Tsemekhman, M. Valiev, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. ess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave,. Taylor, G. Thomas, J. van Lenthe, A. Wong, Z. Zhang, NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.5, Pacific Northwest National Laboratory, Richland, Washington , USA, [22] R.A. Kendall, E. Aprà, D.E. Bernholdt, E.J. Bylaska, M. Dupuis, G.I. Fann, R.J. arrison, J. Ju, J.A. Nichols, J. Nieplocha, T.P. Straatsma, T.L. Windus, A.T. Wong, Comput. Phys. Commun. 128 (2000) [23]. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) [24] R.G. Parr, W. Yang, in: Density-Functional Theory of Atoms and Molecules, Oxford University Press, [25] R. Boese,.-C. Weiss, D. Bläser, Angew. Chem. Int. Ed. 38 (1999) 989. [26] L.J.J. Laarhoven, P. Mulder, D.D.M. Wayner, Acc. Chem. Res. 32 (1999) 342. [27] The given cohesion energy was not corrected from basis set superposition error (BSSE). [28] (a) C. Gonzalez, E.C. Lin, J. Phys. Chem. A 104 (2000) 2953; (b) C. Chipot, R. Jaffe, B. Maigret, D.A. Pearlman, P.A. Kollman, J. Am. Chem. Soc. 118 (1996) [29] C.S. Garoufalis, A.D. Zdetsis, S. Grimme, Phys. Rev. Lett. 87 (2001) [30] P. Boyer, A. Rochefort, unpublished results.
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