Abstract
We present a combined computational strategy for the study of the optical properties of nanoscale systems, using a combination of codes and techniques based on Density Functional Theory (DFT) and its Time Dependent extension (TDDFT). In particular, we describe the use of Car–Parrinello molecular dynamics simulations for the study of nanoscale devices and show the integration of the obtained results with available quantum chemistry codes for the calculation of TDDFT excitation energies, including solvation effects by continuum solvation models. We review some prototypical applications of this integrated computational strategy, ranging from the interaction of dye sensitizers with TiO2 nanoparticles, of interest in the field of dye-sensitized solar cells, to transition metal molecular wires exceeding 3 nm length.
Similar content being viewed by others
References
Car R, Parrinello M (1985). Phys Rev Lett 55:2471
De Angelis F, Fantacci S, Sgamellotti A (2006). Coord Chem Rev 250:1497
De Angelis F, Tarantelli F, Alunni S (2006). J Phys Chem B 110:11014
Andruniov T, Fantacci S, De Angelis F, Ferrè N, Olivucci M (2005). Angew Chem Int Ed 44:6077
Giannozzi P, De Angelis F, Marzari N (2005) Car R First principle molecular dynamics. In: Yip S, (eds) Handbook of materials modeling. Springer, Berlin Heidelberg New York
Pavone M, Cimino P, De Angelis F, Barone V (2006). J Am Chem Soc 128:4338
Crescenzi O, Pavone M, De Angelis F, Barone V (2005). J Phys Chem B 109:445
Pavone M, Benzi C, De Angelis F, Barone V (2004). Chem Phys Lett 395:120
Hetényi B, De Angelis F, Giannozzi P, Car R (2004). J Phys Chem 120:8632
Fantacci S, De Angelis F, Sgamellotti A, Marrone A, Re N (2005). J Am Chem Soc 127:14144
De Angelis F, Jarzecki A A, Car R, Spiro T G (2005). J Phys Chem B 109:3065
Miertus S, Scrocco E, Tomasi J (1981). Chem Phys 55:117
Barone V, Cossi M (1998). J Phys Chem A 102:1995
Cossi M, Rega N, Scalmani G, Barone V (2003). J Comput Chem 24:669
Klamt A, Schurmann G (1993) J Chem Soc Perkin 2 Trans 799
Klamt A, Jonas V (1996). J Chem Phys 105:9972
Pye C C, Ziegler T (1999). Theor Chem Acc101:396
Fantacci S, De Angelis F, Selloni A (2003). J Am Chem Soc 125:4381
Alunni S, De Angelis F, Ottavi L, Papavasileiou M, Trantelli F (2005). J Am Chem Soc 127:15151
Casida M (1995) Time dependent density functional response theory for molecules. In: Chong DP (eds) Recent advances in density functional methods vol 1. World Scientific, Singapore, pp. 155
Fantacci S, Migani A, Olivucci M (2004). J Phys Chem A 108:1208
Dreuw A, Head-Gordon M (2004). J Am Chem Soc 126:4007
Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andres L (1999). Mol Phys 97:859
De Angelis F, Car R, Spiro TG (2003). J Am Chem Soc 125:15710
De Angelis F, Fantacci S, Selloni A, Nazeeruddin MK (2005). Chem Phys Lett 415:115
Nazeeruddin MK, De Angelis F, Fantacci S, Selloni A, Viscardi G, Liska P, Ito S, Takeru B, Grätzel M (2005). J Am Chem Soc 127:16835
Iyengar SS, Schegel HB, Millan JM, Voth GA, Scuseria GE, Frisch MJ (2001). J Chem Phys 114:9758
Schegel HB, Millan JM, Iyengar SS, Daniels AD, Scuseria GE, Frisch MJ (2001). J Chem Phys 115:10291
Vanderbilt D (1990). Phys Rev B 41:7892
Pasquarello A, Laasonen K, Car R, Lee C, Vanderbilt D (1992). Phys Rev Lett 69:1982
Giannozzi P, De Angelis F, Car R (2004). J Chem Phys 120:5903
Fantacci S, De Angelis F, Sgamellotti A, Re N (2004). Chem Phys Lett 396:43
De Angelis F, Sgamellotti A, Re N (2002). Organometallics 21:2715
Fantacci S, De Angelis F, Sgamellotti A, Re N (2001). Organometallics 20:4031
te Velde G, Bickelhaupt F M, Baerends EJ, van Gisbergen SJA, Fonseca-Guerra C, Snjders J G, Ziegler T (2001). J Comput Chem 22:931
te Velde G, Baerends EJ (1992). J Comp Phys 99:84
Baerends EJ, Ellis DE, Ros P (1973). Chem Phys 2:42
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, Revision B.05. Gaussian, Inc., Pittsburgh PA
Cossi M, Barone V (2001). J Chem Phys 115:4708
De Angelis F, Fantacci S, Selloni A (2004). Chem Phys Lett 389:204
Grätzel M (2001). Nature 414:338
O’Regan B, Grätzel M (1991). Nature 53:737
Nazeeruddin M K, Kay A, Rodicio I, Humphry-Baker R, Muller E, Liska P, Vlachopoulos N, Grätzel M (1993). J Am Chem Soc 115:6382
Guillemoles J F, Barone, Joubert L, Adamo C (2002). J Phys Chem A 106:11354
Monat J E, Rodriguez J H, McCusker J K (2002). J Phys Chem 106:7399
Cecchet F, Gioacchini A M, Marcaccio M, Paolucci F, Roffia S, Alebbi M, Bignozzi C A (2002). J Phys Chem B 106:3926
Rensmo H, Södergren S, Patthey L, Westmark K, Vayssieres L, Khole O, Bru hwiler PA, Hagfeldt A, Siegbahn H (1997). Chem Phys Lett 274:51
Barolo C, Nazeeruddin M K, Fantacci S, Di Censo D, Compte P, Liska P, Viscardi G, Quagliotto P, De Angelis F, Grätzel M (2006). Inorg Chem 45:4642
Nazeeruddin M K, Bessho T, Ito S, Klein C, De Angelis F, Fantacci S, Comte P, Liska P, Imai H, Grätzel M (2006) J. Photochem Photobiol A (in press)
De Angelis F, Tilocca A, Selloni A (2004). J Am Chem Soc 126:15024
Becke A D (1993). Chem Phys 98:5648
Godbout N, Salahub D R, Andzelm J, Wimmer E (1992). Can J Chem 70:560
Binkley J S, Pople J A, Hehre W J (1980). J Am Chem Soc102:939
Perdew JP, Burke K, Ernzerhof M (1996). Phys Rev Lett 77:3865
Khoudiakov M, Parise AR, Brunschwig BS (2003). J Am Chem Soc 125:4637
Weng YX, Wang YQ, Asbury JB, Ghosh HN, Lian T (2000). J Phys Chem B 104:93
Williamson AJ, Grossman JC, Hood RQ, Puzder A, Galli G (2002). Phys Rev Lett 89:196803
Matxain JM, Mercero JM, Fowler JE,Ugalde JM (2003). J Am Chem Soc 125:9494
Persson P, Lundqvist M J (2005). J Phys Chem B 109:11918
Tour JM (2000). Acc. Chem. Res. 33:791
Balzani V, Juris A, Venturi M, Campagna S, Serroni S (1996). Chem Rev 96:759
Swager T M (1998). Acc Chem Res 31:201
Malliaras GG, Scott JC (2000) The chemistry, physics and engineering of organic light-emitting diodes. In: Hadziioannou G, van Hutten PF (eds) Semiconducting Polymers. Wiley–VCH, New York, Weinheim
Fantacci S, De Angelis F, Wang J, Bernhard S, Selloni A (2004). J Am Chem Soc 126:9715
Dunning TH Jr., Hay PJ In: Modern theoretical chemistry, vol. 3. Schaefer HF III (ed) Plenum, New York, p 1–28
Hay PJ, Wadt W R (1985). J Chem Phys 82:270
Wadt WR, Hay PJ (1985). J Chem Phys 82:284
Hay PJ, Wadt WR (1985). J Chem Phys 82:299
Hehre WJ, Stewart RF, Pople JA (1969). J Chem Phys 51:2657
Tsuda A, Osuka A (2001). Science 293:79
De Angelis F, Fantacci S, Sgamellotti A, Cariati E, Ugo R, Ford P C (2006) Inorg Chem (in press)
Locatelli D, Quici S, Roberto D, De Angelis F (2005) Chem Comm 5404:
De Angelis F, Fantacci S, Sgamellotti A, Cariati F, Roberto D, Tessore F, Ugo R (2006) Dalton Trans 852
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
De Angelis, F., Fantacci, S. & Sgamellotti, A. An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires. Theor Chem Account 117, 1093–1104 (2007). https://doi.org/10.1007/s00214-006-0224-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00214-006-0224-z