THEORETICAL STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL GANNN CLUSTERS (N=1-10) AND THEIR ISOMERS

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SHAFIEY GOL H.A.; MORADI A.

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Journal: JOURNAL OF APPLIED CHEMISTRY Year:2016 | Volume:11 | Issue:39 Page(s): 9-24

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Title

THEORETICAL STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL GANNN CLUSTERS (N=1-10) AND THEIR ISOMERS

Author(s)

SHAFIEY GOL H.A. | MORADI A. | Issue Writer Certificate

Keywords

DENSITY FUNCTIONALQ2

CLUSTERQ2

FIRST ISOMERQ2

BINDING ENERGYQ2

ENERGY LEVELSQ2

Abstract

In this study, structural and electronic properties of GanNn CLUSTERs (n=1-10) are investigated using formalism of DENSITY FUNCTIONAL theory (DFT) and projector augmented plane waves (PAW) within VASP software package. Results of calculations show that more tendency of N atoms in more stable structures of small CLUSTERs is the formation of building blocks N2 and AWT IMAGE azid, whereas the 3D structures are revealed as cage-like shape with Ga-N bonds. A sharp increase in BINDING ENERGY per atom from n=1 to n=2 is due to structure transition from 1D to 2D and increase of overlapping between N and Ga orbitals in order to obtain more stability. These changes for CLUSTERs with n>3 follow approximately a linear trend. Charge density contour shows an ionic bond with partial covalent character for Ga-N. Also, the lowest ENERGY LEVELS devote to N-s orbitals, middle levels to a hybridized case of Ga-s and N-p orbitals and levels close to Fermi level to a hybridized case of Ga-p and N-p orbitals.

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APA: Copy

SHAFIEY GOL, H.A., & MORADI, A.. (2016). THEORETICAL STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL GANNN CLUSTERS (N=1-10) AND THEIR ISOMERS. JOURNAL OF APPLIED CHEMISTRY, 11(39), 9-24. SID. https://sid.ir/paper/243319/en

Vancouver: Copy

SHAFIEY GOL H.A., MORADI A.. THEORETICAL STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL GANNN CLUSTERS (N=1-10) AND THEIR ISOMERS. JOURNAL OF APPLIED CHEMISTRY[Internet]. 2016;11(39):9-24. Available from: https://sid.ir/paper/243319/en

IEEE: Copy

H.A. SHAFIEY GOL, and A. MORADI, “THEORETICAL STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL GANNN CLUSTERS (N=1-10) AND THEIR ISOMERS,” JOURNAL OF APPLIED CHEMISTRY, vol. 11, no. 39, pp. 9–24, 2016, [Online]. Available: https://sid.ir/paper/243319/en

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