Yıl 2016, Cilt 12, Sayı 2, Sayfalar 16 - 16 2016-08-01

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

Salih CINAKLI [1] , Mustafa BÖYÜKATA [2] , Yılmaz DAĞDEMİR [3]

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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.
Water Clusters, Zinc, HF, DFT
Konular
Diğer ID JA76TY96CY
Dergi Bölümü Makaleler
Yazarlar

Yazar: Salih CINAKLI

Yazar: Mustafa BÖYÜKATA

Yazar: Yılmaz DAĞDEMİR

Bibtex @ { else313714, journal = {Electronic Letters on Science\&Engineering}, issn = {1305-8614}, address = {Bozok Üniversitesi}, year = {2016}, volume = {12}, pages = {16 - 16}, doi = {}, title = {HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10}, key = {cite}, author = {DAĞDEMİR, Yılmaz and CINAKLI, Salih and BÖYÜKATA, Mustafa} }
APA CINAKLI, S , BÖYÜKATA, M , DAĞDEMİR, Y . (2016). HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10. Electronic Letters on Science&Engineering, 12 (2), 16-16. Retrieved from http://dergipark.gov.tr/else/issue/29303/313714
MLA CINAKLI, S , BÖYÜKATA, M , DAĞDEMİR, Y . "HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10". Electronic Letters on Science&Engineering 12 (2016): 16-16 <http://dergipark.gov.tr/else/issue/29303/313714>
Chicago CINAKLI, S , BÖYÜKATA, M , DAĞDEMİR, Y . "HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10". Electronic Letters on Science&Engineering 12 (2016): 16-16
RIS TY - JOUR T1 - HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10 AU - Salih CINAKLI , Mustafa BÖYÜKATA , Yılmaz DAĞDEMİR Y1 - 2016 PY - 2016 N1 - DO - T2 - Electronic Letters on Science&Engineering JF - Journal JO - JOR SP - 16 EP - 16 VL - 12 IS - 2 SN - 1305-8614- M3 - UR - Y2 - 2018 ER -
EndNote %0 Electronic Letters on Science&Engineering HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10 %A Salih CINAKLI , Mustafa BÖYÜKATA , Yılmaz DAĞDEMİR %T HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10 %D 2016 %J Electronic Letters on Science&Engineering %P 1305-8614- %V 12 %N 2 %R %U
ISNAD CINAKLI, Salih , BÖYÜKATA, Mustafa , DAĞDEMİR, Yılmaz . "HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10". Electronic Letters on Science&Engineering 12 / 2 (Ağustos 2016): 16-16.