EN
HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10
Abstract
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.
Keywords
Details
Primary Language
English
Subjects
-
Journal Section
-
Publication Date
August 1, 2016
Submission Date
August 1, 2016
Acceptance Date
-
Published in Issue
Year 2016 Volume: 12 Number: 2
APA
Cınaklı, S., Böyükata, M., & Dağdemir, Y. (2016). HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10. Electronic Letters on Science and Engineering, 12(2), 16-16. https://izlik.org/JA38FL92TM
AMA
1.Cınaklı S, Böyükata M, Dağdemir Y. HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10. Electronic Letters on Science and Engineering. 2016;12(2):16-16. https://izlik.org/JA38FL92TM
Chicago
Cınaklı, Salih, Mustafa Böyükata, and Yılmaz Dağdemir. 2016. “HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR N=1-10”. Electronic Letters on Science and Engineering 12 (2): 16-16. https://izlik.org/JA38FL92TM.
EndNote
Cınaklı S, Böyükata M, Dağdemir Y (August 1, 2016) HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10. Electronic Letters on Science and Engineering 12 2 16–16.
IEEE
[1]S. Cınaklı, M. Böyükata, and Y. Dağdemir, “HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10”, Electronic Letters on Science and Engineering, vol. 12, no. 2, pp. 16–16, Aug. 2016, [Online]. Available: https://izlik.org/JA38FL92TM
ISNAD
Cınaklı, Salih - Böyükata, Mustafa - Dağdemir, Yılmaz. “HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR N=1-10”. Electronic Letters on Science and Engineering 12/2 (August 1, 2016): 16-16. https://izlik.org/JA38FL92TM.
JAMA
1.Cınaklı S, Böyükata M, Dağdemir Y. HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10. Electronic Letters on Science and Engineering. 2016;12:16–16.
MLA
Cınaklı, Salih, et al. “HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR N=1-10”. Electronic Letters on Science and Engineering, vol. 12, no. 2, Aug. 2016, pp. 16-16, https://izlik.org/JA38FL92TM.
Vancouver
1.Salih Cınaklı, Mustafa Böyükata, Yılmaz Dağdemir. HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10. Electronic Letters on Science and Engineering [Internet]. 2016 Aug. 1;12(2):16-. Available from: https://izlik.org/JA38FL92TM