Chemistry with Computers Yingbin Ge Central Washington University Chem /22/2011 Tuesday

2 Computer Cluster

Research Project (I) Photoluminescence of Si nanoclusters. 3 Bulk Silicon Si Nanoclusters

44 Nanocluster Based Fluorescent Biotags Bright photoluminescence. Tunable color. Bio-compatibility. Cellular imaging

Highlights The wavelengths of the lights emitted from Si clusters are size-dependent. Red shift of wavelength is observed as the ligand electronegativity increases. 5

Research Project (II) Pt nanocluster catalyzed dehydrogenation reaction of propane. 6 C 3 H 8 C 3 H 6 + H 2 Pt n Pt 8 C3H8C3H8 Al 2 O 3

77 Pt n nanocluster catalyzed dehydrogenation reaction of propane C 3 H 8 C 3 H 6 + H 2 Acetone Acrylonitrile Isopropanol Epoxypropane Polypropylene Pt n

8

Highlights The catalytic ability of Pt clusters towards propane is size-dependent. Significant shift of charge density is observed between Pt clusters and propane. The catalytic ability of Pt clusters can be tailored by the supporting surfaces. 9

10 Research Project (III) From hydrocarbon to diamond CH 4 C (diamond) + 2H 2

11 Chemical Vapor Deposition

Theoretical calculations on the hydrogen elimination of ethene with chemical accuracy Authors: Yingbin Ge and T. Cam Shore Computational and Theoretical Chemistry Volume 978, 2011, Pages 57-66, 2011Computational and Theoretical Chemistry 12 C 2 H 4 C 2 H 2 + H 2 2C (diamond) + 2H 2

13

14

15

C 2 H 4 C 2 H 2 + H 2 Highlights The predominant singlet reaction path involves the vinylidene intermediate. No direct reaction path exists between singlet ethene and ethyne. Predicted rate constants for the H 2 elimination of ethene match with experiments. 16

17 Research Project (IV) Astrochemistry in space. Europa Ganymede Production of H 2 O 2 in Space ? Callisto

Water Oxide Intermediate 18 1 O + H 2 O 1 H 2 O-O H 2 O 2

19 Recruiting Student Researchers Yingbin Ge 19 Production of H 2 O 2 in Space Europa Ganymede Callisto ? Si Nanoclusters C 3 H 8 C 3 H 6 + H 2 Bulk Silicon Pt From C x H y to Diamonds

Job Opportunities nts/jobs/index.shtmlhttp:// nts/jobs/index.shtml Research Scientist Pharmaceutical R&D Nanomaterials & nanotechnology R&D Chemistry professors and teachers Any job that benefits from knowledge in theoretical and computational chemistry. 20

Requirements for Student Researchers You must be interested in theoretical & computational chemistry. 3.0 GPA. You must like math. Work 3 hours weekly for 1 research credit. For undergraduate students, 6 credits of Chem 395/495 may be counted towards the ACS certified BS degree. For graduate students, 10 credits of Chem 595 may be counted towards the MS degree. 21

Questions? 22 Office: Science 207A Office Phone: The sources of the pictures: The pictures of the Europa, Ganymede, and Callisto are from The picture of the bulk silicon is from The picture of the silicon nanoclusters is from Dr. A. Meldrum, Dept. of Physics, University of Alberta, Canada. The picture of the Pt catalyzed dehydrogenation of propane is from The picture of the computer is from

23

Chem 505 Winter 2012 Nano-materials and Nano-catalysts Tue 9-9:50 am, Science 302A Explore the applications of nano-materials and nano-catalysts. Use the most popular and most powerful computational chemistry software Gaussian 09 or GAMESS to solve real world problems. For chemistry majors, this class can be used as an elective course towards the ACS certified B.S. degree in chemistry. 24