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Anion photoelectron spectroscopy and density functional theory study of TM2Sin- (TM = V, Cr; n = 14-20) clusters.
Wang, Kai; Yin, Guang-Jia; Jia, Ze-Zhao; Miao, Lin; Moro, Ramiro; von Issendorff, Bernd; Ma, Lei.
Afiliação
  • Wang K; Tianjin International Center for Nanoparticles and Nanosystems, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China. lei.ma@tju.edu.cn.
  • Yin GJ; Tianjin International Center for Nanoparticles and Nanosystems, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China. lei.ma@tju.edu.cn.
  • Jia ZZ; Tianjin International Center for Nanoparticles and Nanosystems, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China. lei.ma@tju.edu.cn.
  • Miao L; Tianjin International Center for Nanoparticles and Nanosystems, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China. lei.ma@tju.edu.cn.
  • Moro R; Tianjin International Center for Nanoparticles and Nanosystems, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China. lei.ma@tju.edu.cn.
  • von Issendorff B; Fakultät für Physik, Universität Freiburg, H. Herderstr. 3, D-79104 Freiburg, Germany.
  • Ma L; Tianjin International Center for Nanoparticles and Nanosystems, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, China. lei.ma@tju.edu.cn.
Phys Chem Chem Phys ; 24(30): 18321-18330, 2022 Aug 03.
Article em En | MEDLINE | ID: mdl-35880636
We investigated the structural evolution and electronic properties of medium-sized silicon cluster anions doped with two transition metal atoms, TM2Sin- (TM = V, Cr; n = 14-20), by using mass-selective anion photoelectron spectroscopy combined with density functional theory (DFT) calculations. Putative ground state structures of these clusters were obtained by using a genetic algorithm coupled with the DFT calculations. It was found that the two TM atoms tend to form a TM-TM bond, which - except for V2Si19- - is shorter than the nearest neighbour distance in the crystalline state of the respective metals. The V2Sin- clusters with n = 14 to 17 exhibit structures based on a silicon hexagonal antiprism, while the larger ones exhibit more fullerene-like cage structures. Cr2Sin- clusters follow the same trend, although with a silicon hexagonal prism structure for n = 14 and 15, and the transition to fullerene-like structures occurring at n = 17. Among these clusters, TM2Si18- have the largest average binding energy and second order differences in energy, therefore the highest relative stability. All of the clusters possess total magnetic moment of 1 µB, but with very different contributions from the doped TM atoms. Especially in the Cr doped clusters there is a tendency towards an anitiferromagnetic arrangement of the magnetic moments of the two Cr atoms.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article