Marc Alias1, Noura D Alkhaldi2, Mar Reguero1, Lun Ma2, Junying Zhang3, Coen de Graaf4, Muhammad N Huda2, Wei Chen2. 1. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, 43007, Tarragona, Spain. mar.reguero@urv.cat. 2. Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019-0059, USA. weichen@uta.edu huda@uta.edu. 3. Department of Physics, Beihang University, Beijing 100191, China. 4. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, 43007, Tarragona, Spain. mar.reguero@urv.cat and ICREA, Pg. Lluís Companys 23, 08010, Barcelona, Spain.
Abstract
Copper cysteamine (Cu-Cy) is a new type of photosensitizer, which can be activated not only by ultraviolet light, but also by X-rays, microwaves and ultrasound to generate reactive oxygen species for treating cancer and infection diseases. Moreover, copper cysteamine has a strong luminescence, which can be used for both therapeutics and imaging. In addition, it can also be used for solid state lighting, radiation detection and sensing. However, its electronic structures, and particularly its excited states, are not yet clear. Here, we present a computational study aiming to determine the nature of the excited states involved in the photophysical processes that lead to the luminescence of this compound. This study has been conducted using density functional theory (DFT), using both hybrid functionals and time-dependent DFT. It is found that both absorption and emission involve the replacement of an electron among the 3d and 4s orbitals of one or the other of the two types of Cu atoms found in the system. Our computed results compared well with the experimental absorption and emission results. These results are very helpful for the understanding of the experimental observations.
Copper cysteamine (n class="Chemical">Cu-Cy) is a new type of photosensitizer, which can be activated not only by ultraviolet light, but also by X-rays, microwaves and ultrasound to generate reactive oxygen species for treating cancer and infection diseases. Moreover, copper cysteamine has a strong luminescence, which can be used for both therapeutics and imaging. In addition, it can also be used for solid state lighting, radiation detection and sensing. However, its electronic structures, and particularly its excited states, are not yet clear. Here, we present a computational study aiming to determine the nature of the excited states involved in the photophysical processes that lead to the luminescence of this compound. This study has been conducted using density functional theory (DFT), using both hybrid functionals and time-dependent DFT. It is found that both absorption and emission involve the replacement of an electron among the 3d and 4s orbitals of one or the other of the two types of Cu atoms found in the system. Our computed results compared well with the experimental absorption and emission results. These results are very helpful for the understanding of the experimental observations.
Authors: Xiumei Zhen; Lalit Chudal; Nil Kanatha Pandey; Jonathan Phan; Xin Ran; Eric Amador; Xuejing Huang; Omar Johnson; Yuping Ran; Wei Chen; Michael R Hamblin; Liyi Huang Journal: Mater Sci Eng C Mater Biol Appl Date: 2020-01-11 Impact factor: 7.328