Volume 19, Issue 2, December 2015, Pages 408–411
Uko Ofe1, Atan Obeten Egor2, and Nsed Ayip Akonjom3
1 Department of Science Laboratory Technology (Physics)/Akanu Ibiam Federal Polytechnic, Unwana, Afikpo, Ebonyi State, Nigeria
2 Department Of Physics, Cross-River University of Technology, Cross-River State, Nigeria
3 Department of Physics, Geophysics and Geology, Federal University, Ndufu, Alike-Ikwo, Abakalike, Ebonyi State, Nigeria
Original language: English
Copyright © 2015 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
In this paper, Bader atomic charge for BeH2 was calculated. Pauling electronegativity for Be, bond length and hydrogen ionic radius for BeH2 were also determined. Electron density difference GGA + U and GGA-PBE was plotted. It was observed that GGA + U does not notably charge the charge state of the ions. As expected, the charge difference between the two hydrogen ions was 0.05e (approximately).
Author Keywords: Electronegativity, Bader atomic charges and bondlength.
Uko Ofe1, Atan Obeten Egor2, and Nsed Ayip Akonjom3
1 Department of Science Laboratory Technology (Physics)/Akanu Ibiam Federal Polytechnic, Unwana, Afikpo, Ebonyi State, Nigeria
2 Department Of Physics, Cross-River University of Technology, Cross-River State, Nigeria
3 Department of Physics, Geophysics and Geology, Federal University, Ndufu, Alike-Ikwo, Abakalike, Ebonyi State, Nigeria
Original language: English
Copyright © 2015 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
In this paper, Bader atomic charge for BeH2 was calculated. Pauling electronegativity for Be, bond length and hydrogen ionic radius for BeH2 were also determined. Electron density difference GGA + U and GGA-PBE was plotted. It was observed that GGA + U does not notably charge the charge state of the ions. As expected, the charge difference between the two hydrogen ions was 0.05e (approximately).
Author Keywords: Electronegativity, Bader atomic charges and bondlength.
How to Cite this Article
Uko Ofe, Atan Obeten Egor, and Nsed Ayip Akonjom, “INVESTIGATION OF THE ATOMIC CHARGES, ELECTRON DENSITY, ELECTRONEGATIVITY, AND BOND LENGTH OF BeH2 WITH GGA + U FUNCTIONAL,” International Journal of Innovation and Scientific Research, vol. 19, no. 2, pp. 408–411, December 2015.
