Ground-state and finite-temperature energetics and topologies of germanium microclusters

Journal Article · Wed Jun 15 00:00:00 EDT 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.454281· OSTI ID:5310272

Antonio, G A; Feuston, B P; Kalia, R K; Vashishta, P

We have investigated the ground-state and finite-temperature properties of Ge microclusters (N = 2 to 14) using molecular dynamics (MD) simulation along with the method of steepest-descent quench (SDQ). The interaction potential adopted is the three-body Stillinger--Weber potential as modified by Ding and Andersen for amorphous Ge. Our results indicate that the experimentally observed greater stability of certain cluster sizes can be explained by the topology and energetics of the clusters at finite temperature rather than by the binding energies of the ground-state structures.

• Research Organization: Departamento de Fisica e Ciencia dos Materiais, Instituto de Fisica e Quimica de Sa-tildeo Carlos, Universidade de Sa-tildeo Paulo 13560-Sa-tildeo Carlos, SP, Brasil and Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
• DOE Contract Number: W-31-109-ENG-38
• OSTI ID: 5310272
• Journal Information: J. Chem. Phys.; (United States), Vol. 88:12
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
GERMANIUM
AGGLOMERATION
MICROSTRUCTURE
GROUND STATES
MOLECULES
SIZE
STABILITY
TOPOLOGY
CRYSTAL STRUCTURE
ELEMENTS
ENERGY LEVELS
MATHEMATICS
METALS
360602* - Other Materials- Structure & Phase Studies