Isotope effect in acetylene C2H2 and C2D2 rotations on Cu(001)

被引：1

作者：

Shchadilova, Yulia E. ^{[1
]}

Tikhodeev, Sergei G. ^{[1
,2
]}

Paulsson, Magnus ^{[2
,3
]}

Ueba, Hiromu ^{[2
]}

机构：

[1] Russian Acad Sci, AM Prokhorov Gen Phys Inst, Moscow, Russia

[2] Toyama Univ, Grad Sch Sci & Engn, Div Nanotechnol & New Funct Mat Sci, Toyama 9308555, Japan

[3] Linnaeus Univ, Dept Phys & Elect Engn, S-39182 Kalmar, Sweden

来源：

PHYSICAL REVIEW B | 2014年 / 89卷 / 16期

基金：

日本学术振兴会;

关键词：

MOLECULE VIBRATIONAL SPECTROSCOPY; ATOM-TRANSFER; EXCITATION; MOTION; ADSORPTION; BOND;

D O I：

10.1103/PhysRevB.89.165418

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A comprehensive analysis of the elementary processes behind the scanning tunneling microscope controlled rotation of C2H2 and C2D2, isotopologues of a single acetylene molecule adsorbed on the Cu(001) surface, is given, with a focus on the isotope effects. With the help of density-functional theory we calculate the vibrational modes of C2H2 and C2D2 on Cu(001) and estimate the anharmonic couplings between them, using a simple strings-on-rods model. The probability of the elementary processes, nonlinear and combination band, is estimated using the Keldysh diagram technique. This allows us to clarify the main peculiarities and the isotope effects of the C2H2 and C2D2 on Cu(001) rotation, discovered in the pioneering work [B. C. Stipe et al., Phys. Rev. Lett. 81, 1263 (1998)], which have not been previously understood.

引用

页数：11

共 27 条

[1] ADSORPTION AND REACTIVITY OF ACETYLENE ON A CU(110) SURFACE [J].

AVERY, NR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (23) :6711-6712

[2] AN ATOMIC SWITCH REALIZED WITH THE SCANNING TUNNELING MICROSCOPE [J].

EIGLER, DM ;

LUTZ, CP ;

RUDGE, WE .

NATURE, 1991, 352 (6336) :600-603

[3] Inelastic transport theory from first principles: Methodology and application to nanoscale devices [J].

Frederiksen, Thomas ;

Paulsson, Magnus ;

Brandbyge, Mads ;

Jauho, Antti-Pekka .

PHYSICAL REVIEW B, 2007, 75 (20)

[4] HEATING AND BREAKING OF AD-MOLECULE BOND BY INELASTIC TUNNELING [J].

GAO, SW .

SURFACE SCIENCE, 1994, 313 (03) :448-458

[5] Theory of atom transfer with a scanning tunneling microscope [J].

Gao, SW ;

Persson, M ;

Lundqvist, BI .

PHYSICAL REVIEW B, 1997, 55 (07) :4825-4836

[6] Infrared spectroscopy of overtones and combination bands [J].

Jakob, P ;

Persson, BNJ .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (19) :8641-8651

[7]

KELDYSH LV, 1965, SOV PHYS JETP-USSR, V20, P1018

[8] Lateral hopping of molecules induced by excitation of internal vibration mode [J].

Komeda, T ;

Kim, Y ;

Kawai, M ;

Persson, BNJ ;

Ueba, H .

SCIENCE, 2002, 295 (5562) :2055-2058

[9]

Kumagai T, 2012, NAT MATER, V11, P167, DOI [10.1038/nmat3176, 10.1038/NMAT3176]

[10] Single molecule thermal rotation and diffusion: Acetylene on Cu(001) [J].

Lauhon, LJ ;

Ho, W .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (13) :5633-5636

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