Abstract
The charge-transport properties of the one-dimensional stacking metal phthalocyanine iodides (M(Pc)I, M = Fe, Co, Ni, Cu) and metal-free phthalocyanine iodide (H2(Pc)I) have been theoretically investigated. On the basis of the tight-binding approximation and two-state theory, both the site-energy corrected energy splitting in dimer and Fock-matrix-based methods are used to calculate the transfer integral. The intermolecular motions, including interplanar translation, rotation, slip, and tilt, exert remarkable impacts on the transfer integral. The order/disorder of the dopant stack and the long-range electrostatic interactions are also demonstrated to be crucial factors for modulation of charge-transport properties. The transfer integral undergoes slight changes under an applied electric field along the stacking direction in the range of 10(6)-10(7) V cm(-1). The change of central metals in MPc has little effect on the transfer integrals, but significantly affects the reorganization energies. The extension of the pi-conjugation in macrocyclic ligand brings about considerable influence on the transfer integrals. Peripheral substitutions by animo, hydroxyl, and methyl lead to deviations from planarity of macromolecular rings, and ...Continue Reading
References
Jul 15, 1985·Physical Review. B, Condensed Matter·W Warta, N Karl
Jan 15, 1988·Physical Review. B, Condensed Matter·C LeeR G Parr
Apr 25, 2002·Proceedings of the National Academy of Sciences of the United States of America·J L BrédasJ Cornil
Oct 9, 2002·Journal of Computational Chemistry·Meng-Sheng Liao, Steve Scheiner
May 27, 2004·Journal of the American Chemical Society·Stefan T BromleyConcepció Rovira
Nov 13, 2004·Chemical Reviews·Jean-Luc BrédasJérôme Cornil
Nov 13, 2004·Chemical Reviews·Tamotsu Inabe, Hiroyuki Tajima
Feb 17, 2005·Journal of the American Chemical Society·Geoffrey R HutchisonTobin J Marks
Dec 1, 2005·Journal of the American Chemical Society·Geoffrey R HutchisonTobin J Marks
May 12, 2006·The Journal of Physical Chemistry. a·Y OlivierJ Cornil
Jun 2, 2006·The Journal of Physical Chemistry. a·Shiwei YinZhigang Shuai
Jun 22, 2006·Journal of the American Chemical Society·Kristin L MutoloMark E Thompson
Jul 13, 2006·The Journal of Physical Chemistry. a·Meng-Sheng LiaoMing-Ju Huang
Jul 15, 2006·The Journal of Physical Chemistry. a·Tissa C GunaratneMichael A J Rodgers
Jul 27, 2006·Journal of the American Chemical Society·Edward F ValeevJean-Luc Brédas
Feb 16, 2007·Inorganic Chemistry·Alexandra V SoldatovaMichael A J Rodgers
Mar 24, 2007·Chemical Reviews·Veaceslav CoropceanuJean-Luc Brédas
Apr 19, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Ross A HattonS Ravi P Silva
Aug 4, 2007·The Journal of Chemical Physics·L J WangZ Shuai
Oct 24, 2007·Nanotechnology·Xiaodi YangZhigang Shuai
Citations
Sep 22, 2011·The Journal of Chemical Physics·Hua GengJean-Luc Brédas
Apr 5, 2014·Journal of Molecular Modeling·Ulises Jiménez CastilloSerguei Fomine
Aug 18, 2010·Physical Chemistry Chemical Physics : PCCP·Shuang Chen, Jing Ma
Oct 28, 2010·Journal of Molecular Modeling·Mikołaj M MikołajczykWojciech Bartkowiak
Oct 7, 2011·Physical Chemistry Chemical Physics : PCCP·Xian-Kai ChenJian-Xun Fan
Jan 3, 2013·Advanced Materials·Shaoqiang DongFosong Wang
Mar 12, 2011·The Journal of Physical Chemistry. B·Nan JiangJing Ma
Nov 7, 2019·The Journal of Physical Chemistry. B·Aleksey E Kuznetsov