Equilibrium structure of germanium sulfur GenSm, clusters
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
National Institute of Optoelectronics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We determine a refined model for the interionic interactions in Ge nSm, clusters by an analysis of data on their molecular structures. The adopted potential energy function is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for Ge nSm clusters incorporates the Born Model of cohesion and shell model for vibrational motions, bond length and crystal defects. Electron shell deformability is described through the effective valences, the electric and overlap polarizabilities of the sulfurs. The two different overlap repulsive energy form have been tested. The equilibrium molecular structure has also been predicted with molecular dynamics simulation. It has been shown that the calculated bond lengths and bond angles are in good agreement with experimental data and those obtained by chemical structure calculations. In addition, the liquid structure of GeS2 is obtained by Variational Hypernetted Chain (VMHNC) approximation using the effective potential derived from the interionic force model within the polarizable ion potential.
Açıklama
Anahtar Kelimeler
Equilibrium Structure; Gensm; Interionic Force Model, Crystal Defects; Germanium; Germanium Compounds; Molecular Dynamics; Molecular Structure; Potential Energy Functions; Sulfur; Effective Potentials; Equilibrium Structures; Force Model; Gensm; Interionic Interactions; Microscopic Modeling; Molecular Dynamics Simulations; Structure Calculation; Bond Length
Kaynak
Journal of Optoelectronics and Advanced Materials
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
9
Sayı
10
