Xiao-jiao Deng, Xiang-yu Kong, Xi-ling Xu, Hong-guang Xu, Wei-jun Zheng. Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters[J]. Chinese Journal of Chemical Physics , 2016, 29(1): 123-128. doi: 10.1063/1674-0068/29/cjcp1511232
Citation: Xiao-jiao Deng, Xiang-yu Kong, Xi-ling Xu, Hong-guang Xu, Wei-jun Zheng. Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters[J]. Chinese Journal of Chemical Physics , 2016, 29(1): 123-128. doi: 10.1063/1674-0068/29/cjcp1511232

Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters

doi: 10.1063/1674-0068/29/cjcp1511232
  • Received Date: 2015-11-15
  • Rev Recd Date: 2015-12-29
  • The growth pattern and electronic properties of TiGen- (n=7-12) clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clusters, a half-encapsulated boat-shaped structure appears at n=8, and the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage at n=9-11. TiGe12- cluster has a distorted hexagonal prism cage structure. According to the natural population analysis, the electron transfers from the Gen framework to the Ti atom for TiGen-/0 clusters at n=8-12, implying that the electron transfer pattern is related to the structural evolution.
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Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters

doi: 10.1063/1674-0068/29/cjcp1511232

Abstract: The growth pattern and electronic properties of TiGen- (n=7-12) clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. For both anionic and neutral TiGen clusters, a half-encapsulated boat-shaped structure appears at n=8, and the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage at n=9-11. TiGe12- cluster has a distorted hexagonal prism cage structure. According to the natural population analysis, the electron transfers from the Gen framework to the Ti atom for TiGen-/0 clusters at n=8-12, implying that the electron transfer pattern is related to the structural evolution.

Xiao-jiao Deng, Xiang-yu Kong, Xi-ling Xu, Hong-guang Xu, Wei-jun Zheng. Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters[J]. Chinese Journal of Chemical Physics , 2016, 29(1): 123-128. doi: 10.1063/1674-0068/29/cjcp1511232
Citation: Xiao-jiao Deng, Xiang-yu Kong, Xi-ling Xu, Hong-guang Xu, Wei-jun Zheng. Photoelectron Spectroscopy and Density Functional Calculations of TiGen- (n=7-12) Clusters[J]. Chinese Journal of Chemical Physics , 2016, 29(1): 123-128. doi: 10.1063/1674-0068/29/cjcp1511232
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