A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction

被引：74

作者：

Gagliardi, Alessio ^{[1
]}

Solomon, Gemma C.

Pecchia, Alessandro

Frauenheim, Thomas

Di Carlo, Aldo

Hush, Noel S.

Reimers, Jeffrey R.

机构：

[1] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany

[2] Univ Gesamthsch Paderborn, PaSCO Grad Sch, D-33098 Paderborn, Germany

[3] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

[4] Univ Roma Tor Vergata, Dept Elect Engn, CNR, INFM, I-00133 Rome, Italy

[5] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.75.174306

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An a priori computational method for determining intensities in inelastic electron tunneling spectroscopy (IETS) is developed that allows simple, chemically intuitive propensity rules to be obtained for arbitrary applications. The molecule is shown to scatter charges between quite specific eigenchannels of lead-coupling-weighted molecular density of states. This allows mode-specific scattering sites to be identified within the molecule, indicating how external chemical or other perturbations could be used to control IETS intensities.

引用

页数：8

共 27 条

[1] MOLECULAR RECTIFIERS [J].

AVIRAM, A ;

RATNER, MA .

CHEMICAL PHYSICS LETTERS, 1974, 29 (02) :277-283

[2] The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conduction 1.1850455g [J].

Bilic, A ;

Reimers, JR ;

Hush, NS .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (09)

[3] Shot noise in mesoscopic conductors [J].

Blanter, YM ;

Büttiker, M .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2000, 336 (1-2) :1-166

[4]

DATTA S, 1995, ELECT TRANSPORTS MES

[5] Atomistic simulations of complex materials:: ground-state and excited-state properties [J].

Frauenheim, T ;

Seifert, G ;

Elstner, M ;

Niehaus, T ;

Köhler, C ;

Amkreutz, M ;

Sternberg, M ;

Hajnal, Z ;

Di Carlo, A ;

Suhai, S .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :3015-3047

[6] Molecular transport junctions: Asymmetry in inelastic tunneling processes [J].

Galperin, M ;

Nitzan, A ;

Ratner, MA ;

Stewart, DR .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (17) :8519-8522

[7] INELASTIC ELECTRON-TUNNELING - AN ALTERNATIVE MOLECULAR-SPECTROSCOPY [J].

HIPPS, KW ;

MAZUR, U .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (30) :7803-7814

[8] MOLECULAR VIBRATION SPECTRA BY ELECTRON TUNNELING [J].

JAKLEVIC, RC ;

LAMBE, J .

PHYSICAL REVIEW LETTERS, 1966, 17 (22) :1139-&

[9] THEORY OF VIBRATIONAL MODE INTENSITIES IN INELASTIC ELECTRON-TUNNELING SPECTROSCOPY [J].

KIRTLEY, J ;

SCALAPINO, DJ ;

HANSMA, PK .

PHYSICAL REVIEW B, 1976, 14 (08) :3177-3184

[10] Adsorption of thiolates to singly coordinated sites on Au(111) evidenced by photoelectron diffraction [J].

Kondoh, H ;

Iwasaki, M ;

Shimada, T ;

Amemiya, K ;

Yokoyama, T ;

Ohta, T ;

Shimomura, M ;

Kono, S .

PHYSICAL REVIEW LETTERS, 2003, 90 (06) :4

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