Your SlideShare is downloading. ×
  • Like
  • Save
Jpcl jz300859t_Gao_Presentation
Upcoming SlideShare
Loading in...5
×

Thanks for flagging this SlideShare!

Oops! An error has occurred.

×

Now you can save presentations on your phone or tablet

Available for both IPhone and Android

Text the download link to your phone

Standard text messaging rates apply

Jpcl jz300859t_Gao_Presentation

  • 301 views
Published

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300859t …

This presentation has been moved. To view this presentation, please visit http://pubs.acs.org/iapps/liveslides/pages/index.htm?mscNo=jz300859t


[CTi72+]: Heptacoordinate Carbon Motif?

Published in Education , Technology
  • Full Name Full Name Comment goes here.
    Are you sure you want to
    Your message goes here
    Be the first to comment
    Be the first to like this
No Downloads

Views

Total Views
301
On SlideShare
0
From Embeds
0
Number of Embeds
0

Actions

Shares
Downloads
0
Comments
0
Likes
0

Embeds 0

No embeds

Report content

Flagged as inappropriate Flag as inappropriate
Flag as inappropriate

Select your reason for flagging this presentation as inappropriate.

Cancel
    No notes for slide

Transcript

  • 1. [CTi72+]: Heptacoordinate Carbon Motif?Yi Gao,1,2* Nan Shao, Rulong Zhou, Guiling Zhang, Xiao Cheng Zeng2*1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai, China 2University of Nebraska-Lincoln, Lincoln, NE 68588 USAJ. Phys. Chem. Lett. 2012, 3, 2264 -2268 1
  • 2. Motivation-Hypercoordinated Carbon Experiment CH5+ Five-Coordinated Six-Coordinated (White et al. Science, 1999, 284, 135) (Yamaguchi et al. JACS, 2008, 130, 6894) Theory CH4 in NatureFour-Coordinated Not the Global-Minimum! (Averkiev et al. JACS, 2008, 130, 9248) (Wang and Schleyer, Science, 2001, 292, 2465) Proprietary and Confidential 2 American Chemical Society
  • 3. Theoretical Methodology 1. Combine basin-hopping global-minimum search and DFT to locate low-energy candidates of [CTi72+] and [CTi72+][BH4-]2. 2. Five density functionals PBE, ωB97xD, B3LYP, M06, TPSSh are used to optimize the geometries and analyze the vibrational frequencies. And CCSD single-point calculations are carried out to evaluate the their relative stabilities. 3. PBE/SDD/6-311+G(d) is used to optimize [CTi7][C16H9]2 and further build quasi-1D nanowire [CTi7]n[C16H9]n. 4. Ab initio molecular dynamics is applied to examine the thermal stability of finite quasi-1D nanowire [CTi7]2[C16H9]3H2 at 400K for 5 ps.Proprietary and Confidential 3American Chemical Society
  • 4. Relative Stability of the isomers for[CTi72+] and [CTi72+][BH4-]2 ωProprietary and Confidential 4American Chemical Society
  • 5. Quasi-1D Nanowire: [CTi7]n[C16H9]n Metallic!Proprietary and Confidential 5American Chemical Society
  • 6. Ab initio MD of [CTi7]2[C16H9]3H2 at 400 K 0 ps 1.5 ps 3.0 ps 5.0 psProprietary and Confidential 6American Chemical Society
  • 7. Conclusions A highly stable heptacoordinate carbon motif [CTi72+] is predicted theoretically. It could bind with two anion groups to form a stable netural molecule and could also be used to build quasi-1D nanowire. Its existence is waiting for futher experimental confirmation. Acknowledgments Shanghai Institute of Applied Physics, CAS (Y290011011) NSF (EPS-1010674) ARL (W911NF1020099) Supercomputing Center of CAS in Beijing UNL-Holland Computing Center Yi Gao Xiao Cheng ZengProprietary and Confidential 7American Chemical Society