Molecular electric conductance and long-bond structure counting for conjugated-c

2019-09-11 22:55:09

carbon bond conductance molecular structures

责任者: Morikawa, Tetsuo;Narita, Susumu;Klein, Douglas J. 单位: Department of Chemistry, Joetsu University of Education, Joetsu 943-8512, Japan 来源出处: Chemical Physics Letters,2005,402(4-6):554-558 摘要: A graph theoretical index, here called a long-bond index (or a generalized Pauling bond order), predicts well the degree of electric conductance for (carbon sheet and carbon cylinder-shaped) molecular nano-structures. Some results are compared with those by means of molecular-orbital-theoretic Greens function methods. The present alternative method is based on long-bond (or excited) structure counting as suggested from valence bond resonance theoretic ideas. © 2005 Published by Elsevier B.V. 关键词: Molecular physics;Nanostructured materials;Carbon;Electric conductance;Chemical bonds;Electron energy levels;Greens function;Resonance;Graph theory;Molecular nano-structures;Molecular electric conductance;Long-bond structures;Conjugated carbon-nanostructures