Lowest energy structures and electronic properties of small molybdenum clusters
Apstrakt
The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mo-n (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.
Ključne reči:
DFT / lowest-energy structures / molybdenum clusters / pseudopotentialsIzvor:
Materials Science Forum, 2005, 494, 79-82Napomena:
- Current Research in Advanced Materials and Processes, 6th Conference of the Yugoslav-Materials-Research-Society, Sep 13-17, 2004, Herceg Novi, Montenegro
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Koteski, Vasil J. AU - Cekić, Božidar Đ. AU - Novaković, Nikola AU - Belošević-Čavor, Jelena PY - 2005 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6518 AB - The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mo-n (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data. T2 - Materials Science Forum T1 - Lowest energy structures and electronic properties of small molybdenum clusters VL - 494 SP - 79 EP - 82 DO - 10.4028/www.scientific.net/MSF.494.79 ER -
@article{ author = "Koteski, Vasil J. and Cekić, Božidar Đ. and Novaković, Nikola and Belošević-Čavor, Jelena", year = "2005", abstract = "The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mo-n (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.", journal = "Materials Science Forum", title = "Lowest energy structures and electronic properties of small molybdenum clusters", volume = "494", pages = "79-82", doi = "10.4028/www.scientific.net/MSF.494.79" }
Koteski, V. J., Cekić, B. Đ., Novaković, N.,& Belošević-Čavor, J.. (2005). Lowest energy structures and electronic properties of small molybdenum clusters. in Materials Science Forum, 494, 79-82. https://doi.org/10.4028/www.scientific.net/MSF.494.79
Koteski VJ, Cekić BĐ, Novaković N, Belošević-Čavor J. Lowest energy structures and electronic properties of small molybdenum clusters. in Materials Science Forum. 2005;494:79-82. doi:10.4028/www.scientific.net/MSF.494.79 .
Koteski, Vasil J., Cekić, Božidar Đ., Novaković, Nikola, Belošević-Čavor, Jelena, "Lowest energy structures and electronic properties of small molybdenum clusters" in Materials Science Forum, 494 (2005):79-82, https://doi.org/10.4028/www.scientific.net/MSF.494.79 . .