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Balarastaghi, Mehran, Ahmadi, Vahid. (1396). Formulation of atomic positions and carbon–carbon bond length in armchair graphene nanoribbons: an ab initio study. , 11(3), 191-199. doi: 10.1007/s40094-017-0261-0
Mehran Balarastaghi; Vahid Ahmadi. "Formulation of atomic positions and carbon–carbon bond length in armchair graphene nanoribbons: an ab initio study". , 11, 3, 1396, 191-199. doi: 10.1007/s40094-017-0261-0
Balarastaghi, Mehran, Ahmadi, Vahid. (1396). 'Formulation of atomic positions and carbon–carbon bond length in armchair graphene nanoribbons: an ab initio study', , 11(3), pp. 191-199. doi: 10.1007/s40094-017-0261-0
Balarastaghi, Mehran, Ahmadi, Vahid. Formulation of atomic positions and carbon–carbon bond length in armchair graphene nanoribbons: an ab initio study. , 1396; 11(3): 191-199. doi: 10.1007/s40094-017-0261-0

Formulation of atomic positions and carbon–carbon bond length in armchair graphene nanoribbons: an ab initio study

Journal of Theoretical and Applied Physics
مقاله 4، دوره 11، شماره 3، آذر 2017، صفحه 191-199  XML اصل مقاله (1.37 M)
شناسه دیجیتال (DOI): 10.1007/s40094-017-0261-0
نویسندگان
Mehran Balarastaghi1؛ Vahid Ahmadi email 2
1Department of Electrical Engineering, Science and Research Branch, Islamic Azad University
2Faculty of Electrical and Computer Engineering, Tarbiat Modares University
چکیده
AbstractIn this paper, we investigate the atomic positions of single layer armchair graphene nanoribbon for two cases, with and without hydrogen-passivate edges, accurately and propose a formula which either removes the need of structural relaxation generally or decreases its time extremely (up to seven times). We also propose a general pattern (hyperbolic) for these positions. On the other hand, we show that edge effect influences several atoms near the edge not just one. These results can be used in software, which compute atomic positions and can increase their efficiency. In addition, we prove that the C–C bond distance depends on dimer number and differs in length and width directions, especially for narrow AGNRs. The maximum value of these differences is about 0.017 Å.
کلیدواژه‌ها
Armchair graphene nanoribbon (AGNR)؛ Structural relaxation؛ Atomic position؛ dimer؛ C–C bond length
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تعداد مشاهده مقاله: 56
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