DENSITY FUNCTIONAL STUDY ON STABILITY AND STRUCTURAL PROPERTIES OF CUN CLUSTERS

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KETABI SEPIDEH; GHASEMI GITI

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2013 | Volume:9 | Issue:4 Page(s): 223-230

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Information Journal Paper

Title

DENSITY FUNCTIONAL STUDY ON STABILITY AND STRUCTURAL PROPERTIES OF CUN CLUSTERS

Author(s)

KETABI SEPIDEH | GHASEMI GITI | Issue Writer Certificate

Keywords

CU CLUSTERQ2

DENSITY FUNCTIONAL THEORYQ2

GEOMETRIC CONFIGURATIONQ2

RELATIVE STABILITYQ2

Abstract

In this research DFT/B3LYP method has been employed to investigate the geometrical structures, relative stabilities, and electronic properties of Cun (n=3–10) clusters for clarifying the effect of size on the properties. Through a careful analysis of the successive binding energies, second-order difference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as a function of cluster size, an odd-even alternative phenomenon has been observed. The results show that the clusters with even number of copper atoms present relatively higher stabilities.

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APA: Copy

KETABI, SEPIDEH, & GHASEMI, GITI. (2013). DENSITY FUNCTIONAL STUDY ON STABILITY AND STRUCTURAL PROPERTIES OF CU_N CLUSTERS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 9(4), 223-230. SID. https://sid.ir/paper/207658/en

Vancouver: Copy

KETABI SEPIDEH, GHASEMI GITI. DENSITY FUNCTIONAL STUDY ON STABILITY AND STRUCTURAL PROPERTIES OF CU_N CLUSTERS. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;9(4):223-230. Available from: https://sid.ir/paper/207658/en

IEEE: Copy

SEPIDEH KETABI, and GITI GHASEMI, “DENSITY FUNCTIONAL STUDY ON STABILITY AND STRUCTURAL PROPERTIES OF CU_N CLUSTERS,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 9, no. 4, pp. 223–230, 2013, [Online]. Available: https://sid.ir/paper/207658/en

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