scholarly journals Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach

2017 ◽  
Vol 1102 ◽  
pp. 38-43 ◽  
Author(s):  
Andi Cuko ◽  
Antoni Macià ◽  
Monica Calatayud ◽  
Stefan T. Bromley
Keyword(s):  
Monte Carlo ◽  
Global Optimisation ◽  
Silica Clusters ◽  
Basin Hopping

GLOBAL MINIMA FOR PdN (N = 5–80) CLUSTERS DESCRIBED BY SUTTON–CHEN POTENTIAL

2007 ◽  
Vol 18 (08) ◽  
pp. 1351-1359 ◽  
Author(s):  
HAYDAR ARSLAN
Keyword(s):  
Monte Carlo ◽  
Energy Surface ◽  
Central Atom ◽  
Low Energy ◽  
Global Minima ◽  
Many Body ◽  
Pd Clusters ◽  
Body Potential ◽  
Basin Hopping ◽  
Theoretical Results

The structure and energetics of Pd N (N = 5–80) clusters have been studied extensively by a Monte Carlo method based on Sutton–Chen many-body potential. The basin-hopping algorithm is used to find the low-energy minima on the potential energy surface for each nuclearity. A variety of structure types (icosahedral, decahedral and fcc closed-packed) are observed for Pd clusters. Some of the icosahedral global minima do not have a central atom. The resulting structures have been compared with the previous theoretical results.

scholarly journals Structural optimization of Fen-Ptm (5 n+m 24) alloy clusters based on an improved Basin-Hopping Monte Carlo algorithm

2017 ◽  
Vol 66 (5) ◽  
pp. 053601
Author(s):  
Liu Tun-Dong ◽  
Li Ze-Peng ◽  
Ji Qing-Shuang ◽  
Shao Gui-Fang ◽  
Fan Tian-E ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Structural Optimization ◽  
Monte Carlo Algorithm ◽  
Basin Hopping ◽  
Alloy Clusters

Structural and dynamics properties of double icosahedral Pd-Ag-Pt trimetallic clusters

2020 ◽  
Vol 34 (08) ◽  
pp. 2050063
Author(s):  
Ali Kemal Garip ◽  
Songül Taran
Keyword(s):  
Monte Carlo ◽  
Systematic Investigation ◽  
Chemical Ordering ◽  
Basin Hopping ◽  
Gupta Potential

Using Monte Carlo Basin-hopping algorithm within the Gupta potential, a systematic investigation has been performed for the best chemical ordering structures of 19-atom trimetallic [Formula: see text] nanoclusters with double icosahedral geometry. The structures with the lowest energy at Gupta level are then re-optimized by DFT relaxations and the DFT relaxations confirmed the lowest energy structures obtained at the Gupta level indicating the double icosahedron structure is favorable for 19-atom [Formula: see text] nanoclusters. It was observed that the caloric curves exhibit a smoother transition with structural isomerizations other than a sharp jump behavior.

STRUCTURES AND ENERGETIC OF PALLADIUM-COBALT BINARY CLUSTERS

2008 ◽  
Vol 19 (08) ◽  
pp. 1243-1255 ◽  
Author(s):  
HAYDAR ARSLAN
Keyword(s):  
Monte Carlo ◽  
Cluster Size ◽  
Structural Changes ◽  
Energy Difference ◽  
Bimetallic Clusters ◽  
Global Minima ◽  
Many Body ◽  
Binary Clusters ◽  
Body Potential ◽  
Basin Hopping

The structure and energetic of Palladium-Cobalt clusters (N = 11–20) have been studied extensively by a Monte Carlo method based on Sutton–Chen many-body potential. The basin-hopping algorithm was used to determine the global minima of bimetallic clusters. The structural changes with cluster size were observed. Most of the structures had built on icosahedral packing. Second energy difference analyzes were performed to investigate the relative stability of a cluster with respect to its size and composition is discussed.

Spark-based improved Basin-Hopping Monte Carlo algorithm for structural optimization of alloy clusters

2019 ◽  
Vol 383 (5) ◽  
pp. 464-470 ◽  
Author(s):  
Yuan-Hua Yang ◽  
Jun-Fa Zhang ◽  
Jin-Bo Wang ◽  
Xian-Bin Xu ◽  
Gui-Fang Shao ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Structural Optimization ◽  
Monte Carlo Algorithm ◽  
Basin Hopping ◽  
Alloy Clusters
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