HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10

Salih CINAKLI; Mustafa BÖYÜKATA; Yılmaz DAĞDEMİR

Makale detayları

HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10

Yazarlar:

Salih CINAKLI | Mustafa BÖYÜKATA | Yılmaz DAĞDEMİR

Yayıncı:

Fevzullah TEMURTAŞ

Dergi:

Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.16-16

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000407292

pISSN:

1305-8614

Özet:

 

Structural and energetic properties of water and metal doped water clusters have been
 interesting subjects [1,2]. In this study, size dependent changes of structural and energetic quantities
 of zinc-doped water clusters, Zn(H2O)n n=1-10, have been investigated by using Hartree-Fock (HF)
 and Density Functional Theory (DFT/B3LYP and DFT/PBE) at 6-311++G(d,p) basis set [3]. The
 total and binding energies of the considered clusters have been calculated. Energies for the highest
 occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) have
 been computed and their energy gaps have been determined. Zn-doping affects the structural stability
 of the water clusters. Energetic and structural parameters have been analyzed as a function the
 number of the water molecules in the clusters and findings have been compared with each other for
 the selected theories.

Makale detayları

HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10

Yazarlar: Salih CINAKLI | Mustafa BÖYÜKATA | Yılmaz DAĞDEMİR

Yayıncı: Fevzullah TEMURTAŞ

Dergi: Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.16-16

Belge Tipi: Makale

Yayın Tarihi: 7/2016

Belge Dili: Türkçe

Document ID (Org No.): 2000407292

pISSN: 1305-8614

Sayı

Yazarlar:

Salih CINAKLI | Mustafa BÖYÜKATA | Yılmaz DAĞDEMİR

Yayıncı:

Fevzullah TEMURTAŞ

Dergi:

Electronic Letters on Science and Engineering 2016 Vol.12 Issue 2, pp.16-16

Belge Tipi:

Makale

Yayın Tarihi:

7/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000407292

pISSN:

1305-8614