Density functional theory investigation for Mon and MonCa interactions (n=5, 6, 7, 8)
Joint Authors
Kassar, Maha
Shwya, Abbas
Faraj, Lafi
Source
Journal of College of Education for Pure Sciences
Issue
Vol. 10, Issue 2 (30 Jun. 2020), pp.21-32, 12 p.
Publisher
University of Thi-Qar College of Education for Pure Sciences
Publication Date
2020-06-30
Country of Publication
Iraq
No. of Pages
12
Main Subjects
Abstract EN
Geometry optimization using density functional theory method was investigated for Mo6 with LANL2DZ basis set, B3LYP level through Gaussian 09 codes.
Molecular geometry for Mo5, Mo8, Mo5Ca , Mo6Ca, Mo7Ca and Mo8Ca had been implemented at LANL2MB.
Adding Calcium atom to Molybdenum nanocluster (Mo6) make it more symmetric and change the geometrical parameters dramastically.
Current surfaces, Contours, Infrared spectra, Electronic states HOMO and LUMO, energy gap(Eg), dipole moment, electronic energy, binding energy, point group symmetries and density of states has been achieved for all nanoclusters under study.
Physisorption of Calcium atom on (Mo6) surface makes the charges distribution about the atoms different.
Charges densities around some atoms in the hybrid surfaces is more than the others.
(Mo8Ca) has seven clear peaks as compared with (Mo8) nanocluster, it has only two clear peaks, one can say (Mo-Ca) bond originates in (Mo8Ca) nanocluster.
(Mo6) posses at least six apparent peaks, (Mo6Ca) has only four clear peaks, i.e.
two clear peaks disappear, this happens because shielding procedure.
In (Mo6Ca) Calcium atom behaves as an acceptor, but (Mo6) behaves as a donor.
(Mo5) ha energy gap approximately (1.24 eV), it can use in electronic devices.
(Mo6Ca) is the biggest dipole moment nanocluster, it’s value (4.84 Debye), one can say the alkaline atom participates effectively to increase the value of dipole moment.
Non-bonding orbitals will generate in (Mo5Ca) and (Mo8Ca) nanoclusters, while the orbitals that originate in (Mo6Ca) and (Mo7Ca) are bonding.
(Mo5Ca) is minimum value of binding energy which equals to (-2.14 eV), but (Mo7Ca) is the largest binding energy system.
(Mo5) vertical mirror plane ( ?? ), (Mo5) has two elements identity and mirror plane.
DOS schematics of (Mo7) and (Mo7Ca) show change in peaks positions and values of intensities, one can say new levels will generate can be occupied by electrons.
American Psychological Association (APA)
Kassar, Maha& Shwya, Abbas& Faraj, Lafi. 2020. Density functional theory investigation for Mon and MonCa interactions (n=5, 6, 7, 8). Journal of College of Education for Pure Sciences،Vol. 10, no. 2, pp.21-32.
https://search.emarefa.net/detail/BIM-1388303
Modern Language Association (MLA)
Kassar, Maha…[et al.]. Density functional theory investigation for Mon and MonCa interactions (n=5, 6, 7, 8). Journal of College of Education for Pure Sciences Vol. 10, no. 2 (Jun. 2020), pp.21-32.
https://search.emarefa.net/detail/BIM-1388303
American Medical Association (AMA)
Kassar, Maha& Shwya, Abbas& Faraj, Lafi. Density functional theory investigation for Mon and MonCa interactions (n=5, 6, 7, 8). Journal of College of Education for Pure Sciences. 2020. Vol. 10, no. 2, pp.21-32.
https://search.emarefa.net/detail/BIM-1388303
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 31-32
Record ID
BIM-1388303