Search for Global Minimum Structures of P 2 n + 1 + (n = 1-15) Using xTB-Based Basin-Hopping Algorithm.

ABSTRACT: A new program for searching global minimum structures of atomic clusters using basin-hopping algorithm based on the xTB method was developed here. The program can be performed with a much higher speed than its replacement directly based on DFT methods. Considering the structural varieties and complexities in finding their global minimum structures, phosphorus cluster cations were studied by the program. The global minimum structures of cationic P 2 n + 1 + (n = 1-15) clusters are determined through the unbiased structure searching method. In the last step, further DFT optimization was performed for the selected isomers. For P 2 n + 1 + (n = 1-4, 7), the found global minimum structures are in consistent with the ones previously reported; while for P 2 n + 1 + (n

SUBMITTER: Zhou M 

PROVIDER: S-EPMC8350033 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature