New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters.
The basin-hopping Monte Carlo algorithm was modified to more effectively determine a global minimum structure in pure and binary metallic nanoclusters. For a pure metallic Ag55 nanocluster, the newly developed quadratic basin-hopping Monte Carlo algorithm is 3.8 times more efficient than the standard basin-hopping Monte Carlo algorithm. For a bimetallic Ag42Pd13 nanocluster, the new algorithm succeeds in finding the global minimum structure by 18.3% even though the standard basin-hopping Monte Carlo algorithm fails to achieve it.
Kim
Hyoung Gyu
HG
Department of Materials Science and Engineering, KAIST, Gusung-dong 373-1, Yusung-gu, Daejeon 305-701, South Korea.
Choi
Si Kyung
SK
Lee
Hyuck Mo
HM