Structural and electronic properties of InmSen microclusters: density functional theory calculations

2001-06-15
Erkoc, S
Katırcıoğlu, Şenay
Yilmaz, T
We have investigated the structural and electronic properties of isolated InmSen microclusters for m + n less than or equal to 4 by performing density functional theory calculations. We have obtained the optimum geometries, possible dissociation channels and the electronic structure of the clusters considered.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Suggestions

Structural and electronic properties of bare and hydrogenated silicon clusters
Katırcıoğlu, Şenay (2001-02-01)
We have investigated the structural and electronic properties of both bare and hydrogenated Si-m (m = 5,17, 29, 35,47) clusters using density functional theory. It has been found that the total binding energy decreases as the cluster size increases for both bare and hydrogenated silicon clusters. Moreover, optimization contracts the clusters: optimized geometry of bare clusters is quite different from those of hydrogenated clusters. The electronic structure calculations give the size-dependent band gap for ...
Density functional theory calculations of small ZnmSn clusters
Katırcıoğlu, Şenay (2001-07-16)
We have investigated the structural and electronic properties of isolated neutral ZnmSn clusters for m + n less than or equal to 4 by performing density functional theory calculations at B3LYP level. We have obtained the optimum geometries, the electronic structures, and the possible dissociation channels of the clusters considered.
Structure and stability of GenCm-n clusters
Katırcıoğlu, Şenay (2003-07-04)
Density functional theory method has been used to predict the structural and energetic properties of GenCm-n (n = l,m = 3-14; n = 2,m = 4-15) isomers. The optimized stable structures have been found to be linear(chain) for all GenCm-n(n = I, m = 3-9; n = 2, m = 4-10) clusters and planar(ring) for all GenCm-1 (n = 1,m = 10-14; n = 2, m = 11-15) isomers. It has been also found that the GenCm-n (n = 1, m = 3-14; n = 2, m = 4-15) clusters with odd m are more stable than those with even m.
Cluster, surface and bulk properties of ZnCd binary alloys: Molecular-dynamics simulations
Erkoç, Şakir (2005-01-01)
The structural and electronic properties of isolated neutral Zn Cd-n clusters for m+n <= 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissosiation channels of the clusters considered have been obtained. An empirical many-body potential energy function (PEF), which comprices two- and three-body atomic interactions, has been developed to investigate the structural features ...
Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations
Erkoç, Şakir (Elsevier BV, 2003-02-28)
The structural and electronic properties of isolated neutral ZnmCdn clusters for m + n less than or equal to 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissociation channels of the clusters considered have been obtained.
Citation Formats
S. Erkoc, Ş. Katırcıoğlu, and T. Yilmaz, “Structural and electronic properties of InmSen microclusters: density functional theory calculations,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 101–105, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/34956.