Yeonghun Lee1, Grigory Kolesov2, Xiaolong Yao1, Efthimios Kaxiras2,3, Kyeongjae Cho4. 1. Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, TX, 75080, USA. 2. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, 02138, USA. 3. Department of Physics, Harvard University, Cambridge, MA, 02138, USA. 4. Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, TX, 75080, USA. kjcho@utdallas.edu.
Abstract
We utilize real-time time-dependent density functional theory and Ehrenfest dynamics scheme to investigate excited-state nonadiabatic dynamics of ligand dissociation of cobalt tricarbonyl nitrosyl, Co(CO)3NO, which is a precursor used for cobalt growth in advanced technologies, where the precursor's reaction is enhanced by electronic excitation. Based on the first-principles calculations, we demonstrate two dissociation pathways of the NO ligand on the precursor. Detailed electronic structures are further analyzed to provide an insight into dynamics following the electronic excitations. This study sheds light on computational demonstration and underlying mechanism of the electronic-excitation-induced dissociation, especially in molecules with complex chemical bonds such as the Co(CO)3NO.
We utilize real-time time-dependent density functional theory and Ehrenfest dynamics scheme to investigate excited-state nonadiabatic dynamics of ligand dissocian class="Gene">tion of cobalt tricarbonyl nitrosyl, Co(CO)3NO, which is a precursor used for cobalt growth in advanced technologies, where the precursor's reaction is enhanced by electronic excitation. Based on the first-principles calculations, we demonstrate two dissociation pathways of the NO ligand on the precursor. Detailed electronic structures are further analyzed to provide an insight into dynamics following the electronic excitations. This study sheds light on computational demonstration and underlying mechanism of the electronic-excitation-induced dissociation, especially in molecules with complex chemical bonds such as the Co(CO)3NO.
Authors: Sarah Engmann; Michal Stano; Peter Papp; Michael J Brunger; Štefan Matejčík; Oddur Ingólfsson Journal: J Chem Phys Date: 2013-01-28 Impact factor: 3.488