TY - JOUR
T1 - Atomic and electronic structure of germanium clusters at finite temperature using finite difference methods
AU - Chelikowsky, James R.
AU - Ogut, Serdar
AU - Jing, X.
AU - Wu, K.
AU - Stathopoulos, A.
AU - Saad, Y.
PY - 1996
Y1 - 1996
N2 - Determining the electronic and structural properties of semiconductor clusters is one of the outstanding problems in materials science. The existence of numerous structures with nearly identical energies makes it very difficult to determine a realistic ground state structure. Moreover, even if an effective procedure can be devised to predict the ground state structure, questions can arise about the relevancy of the structure at finite temperatures. Kinetic effects and non-equilibrium structures may dominate the structural configurations present in clusters created under laboratory conditions. We illustrate theoretical techniques for predicting the structure and electronic properties of small germanium clusters. Specifically, we illustrate that the detailed agreement between theoretical and experimental features can be exploited to identify the relevant isomers present under experimental conditions.
AB - Determining the electronic and structural properties of semiconductor clusters is one of the outstanding problems in materials science. The existence of numerous structures with nearly identical energies makes it very difficult to determine a realistic ground state structure. Moreover, even if an effective procedure can be devised to predict the ground state structure, questions can arise about the relevancy of the structure at finite temperatures. Kinetic effects and non-equilibrium structures may dominate the structural configurations present in clusters created under laboratory conditions. We illustrate theoretical techniques for predicting the structure and electronic properties of small germanium clusters. Specifically, we illustrate that the detailed agreement between theoretical and experimental features can be exploited to identify the relevant isomers present under experimental conditions.
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M3 - Conference article
AN - SCOPUS:0030312448
SN - 0272-9172
VL - 408
SP - 19
EP - 30
JO - Materials Research Society Symposium - Proceedings
JF - Materials Research Society Symposium - Proceedings
T2 - Proceedings of the 1996 MRS Fall Symposium
Y2 - 27 November 1995 through 1 December 1995
ER -