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[CTi72+]: Heptacoordinate Carbon Motif?

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  • 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