Browsing by Subject V-Ge clusters

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  • Authors: Nguyen, Huu Tho; Trang, Thanh Tu (2019)

  • Geometries associated relative stabilities, averaged binding energy, fragmentation energy, second-order energy difference and energy gaps of V-doped germanium cationic clusters GenV+ (n = 9-13) have been investigated by using density functional theory with the BP86 exchange-correlation potential and effective core potential (ECP) LanL2DZ basis sets. Natural population analysis charge is also examined to understand the associated charge transfer in structures of clusters. When an electron is removed from neutral cluster GenV to form the cation cluster GenV+, geometric structure of the lowest energy isomers change. The endohedral cage structure of the cation clusters appears at n = 10 i...

Browsing by Subject V-Ge clusters

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 1 of 1
  • document(8).pdf.jpg
  • Article


  • Authors: Nguyen, Huu Tho; Trang, Thanh Tu (2019)

  • Geometries associated relative stabilities, averaged binding energy, fragmentation energy, second-order energy difference and energy gaps of V-doped germanium cationic clusters GenV+ (n = 9-13) have been investigated by using density functional theory with the BP86 exchange-correlation potential and effective core potential (ECP) LanL2DZ basis sets. Natural population analysis charge is also examined to understand the associated charge transfer in structures of clusters. When an electron is removed from neutral cluster GenV to form the cation cluster GenV+, geometric structure of the lowest energy isomers change. The endohedral cage structure of the cation clusters appears at n = 10 i...