FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS-Reference-Cited by-同舟云学术

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

Published:2005-07-10 Issue:15n17 Volume:19 Page:2380-2385
ISSN:0217-9792
Container-title:International Journal of Modern Physics B
language:en
Short-container-title:Int. J. Mod. Phys. B

Author:

WANG BAOLIN¹²³,SHI DALING⁴,CHEN XIAOSHUANG²,WANG GUANGHOU³,ZHAO JIJUN⁵

Affiliation:

1. Department of Physics, Huaiyin Institute of Technology, Jiangsu 223001, China

2. National Laboratory for infrared physics, Shanghai institute of technical physics, Chinese academy of sciences, 224502, China

3. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093, China

4. Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016, China

5. Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA

Abstract

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217979205031018

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