Analysis of stability and reactivity of rhodium nanoclusters by finite- temperature density-functional tight-binding (FT-DFTB) method

Presentation information

Academic Program (AP) [Poster]

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sun. Mar 17, 2019 10:00 AM - 11:30 AM P (Arena, Gymnasium and Auditorium [1F])

Presentation time：Odd Poster Number 10:00-10:45 / Even Poster Number 10:45-11:30

[2PA-181] Analysis of stability and reactivity of rhodium nanoclusters by finite- temperature density-functional tight-binding (FT-DFTB) method

○NAKAMURA, Takahisa; CHOU, Chien-pin; DOI, Toshiki; YOSHIKAWA, Takeshi; OKOSHI, Masaki; NAKAI, Hiromi (Sch. Advanced Sci. Eng., Waseda Univ.)

Keywords:Rhodium nanocluster、Static Correlation、Density-functional tight-binding (DFTB) method、Finite-temperature (FT) method

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