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Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum chemical molecular dynamics method |
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| Authors: | Xiaojing Wang Yajun Wang Momoji Kubo |
| Institution: | a Department of Chemistry, College of Chemistry and Chemical Engineering, Inner Mongolia University, China b College of Chemical Engineering, Inner Mongolia University of Technology, China c Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, Sendai 980-8579, Japan d New Industry Creation Hatchery Center (NICHe), Tohoku University, Aoba-yama 04, Sendai 980-8579, Japan |
| Abstract: | The dissociative adsorption of cyclopropane on the copper surface was studied using quantum chemical molecular dynamics method with “Colors-Excite” code and density functional theory by Amsterdam Density Functional program (ADF2000). The excited state of cyclopropane was used as adsorbate to simulate the dissociated adsorption under an irradiation energy of ca. 10 eV. One of the C-C bonds in cyclopropane was broken and the two new bonds between cyclopropane and copper surface were formed. The electrons transferred from the copper atoms to cyclopropane with a value of about 0.2e. The shorter distances between the carbons and surface copper atoms showed the existence of strong interaction. Consistently, the results indicated metallacyclopentane was the most possible intermediate species in dissociative adsorption by ADF2000 and “Colors-Excite” method. |
| Keywords: | Cyclopropane Copper Dissociative adsorption Density functional theory Quantum chemical molecular dynamics method |
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