PAZ SERGIO ALEXIS
Congresos y reuniones científicas
Título:
Computer Simulation Studies on the Properties of Molecular Wires
Autor/es:
S. A. PAZ; E. CASTILLOS; J. A. OLMOS-ASAR; M. E. ZOLOFF MICHOFF; M. M. MARISCAL; C. F. A. NEGRE; C. G. SANCHEZ; E. P. M. LEIVA
Lugar:
Washington (DC)
Reunión:
Congreso; 11th Spring Meeting of the International Society of Electrochemistry; 2012
Institución organizadora:
International Society of Electrochemistry
Resumen:
Single molecules attached to nanosized metal contacts have been proposed as building blocks for ultra small electronic circuits. This is in part due to the fact that the properties of these nanosized devices may be tailored by changing the chemical nature of the molecule and modifying the anchoring group.
In the present work two types of approaches have been undertaken to consider the properties of molecular wires. On one side, density functional calculations using the SIESTA computer code[1] were performed to analyze the binding energy, rupture forces, kinetic stability and conductances of molecular wires involving different anchoring groups(-NH2, -S, -COO, -COOH, -P(CH3)2, -CN, -NC) and metal electrodes(Au and Pt). On the other side, the dynamic properties of molecular wires involving alcanedithiols were studied by means of accelerated dynamics using semiemipirical interatomic potentials. With this purpose, we performed molecular dynamics simulations in the framework of hyperdynamics as formulated by Voter[2], using the bias function proposed by Hamelberg et al[3]. This methodology allowed to study the contribution of different molecular conformations to the average conductivity of the system.
[1]J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745.
[2]A. F. Voter, J. Chem. Phys. 106 (1997) 11.
[3]D. Hamelberg, J. Mongan, J.A. McCammon, J. Chem. Phys. 120(2004)11919.
In the present work two types of approaches have been undertaken to consider the properties of molecular wires. On one side, density functional calculations using the SIESTA computer code[1] were performed to analyze the binding energy, rupture forces, kinetic stability and conductances of molecular wires involving different anchoring groups(-NH2, -S, -COO, -COOH, -P(CH3)2, -CN, -NC) and metal electrodes(Au and Pt). On the other side, the dynamic properties of molecular wires involving alcanedithiols were studied by means of accelerated dynamics using semiemipirical interatomic potentials. With this purpose, we performed molecular dynamics simulations in the framework of hyperdynamics as formulated by Voter[2], using the bias function proposed by Hamelberg et al[3]. This methodology allowed to study the contribution of different molecular conformations to the average conductivity of the system.
[1]J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter 14 (2002) 2745.
[2]A. F. Voter, J. Chem. Phys. 106 (1997) 11.
[3]D. Hamelberg, J. Mongan, J.A. McCammon, J. Chem. Phys. 120(2004)11919.
