-
3
-
-
0001657711
-
-
SPHJAR 0038-5646
-
Y. V. Sharvin, [Sov. Phys. JETP SPHJAR 0038-5646 21, 655 (1965)].
-
(1965)
Sov. Phys. JETP
, vol.21
, pp. 655
-
-
Sharvin, Y.V.1
-
5
-
-
0035099213
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.63.073405
-
V. Rodrigues and D. Ugarte, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.073405 63, 073405 (2001).
-
(2001)
Phys. Rev. B
, vol.63
, pp. 073405
-
-
Rodrigues, V.1
Ugarte, D.2
-
6
-
-
0142025367
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.91.096801
-
V. Rodrigues, J. Bettini, P. C. Silva, and D. Ugarte, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.096801 91, 096801 (2003).
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 096801
-
-
Rodrigues, V.1
Bettini, J.2
Silva, P.C.3
Ugarte, D.4
-
7
-
-
0032558827
-
-
NATUAS 0028-0836 10.1038/27405
-
A. I. Yanson, G. R. Bollinger, H. E. van den Brom, N. Agraït, and J. M. van Ruitenbeek, Nature (London) NATUAS 0028-0836 10.1038/27405 395, 783 (1998).
-
(1998)
Nature (London)
, vol.395
, pp. 783
-
-
Yanson, A.I.1
Bollinger, G.R.2
Van Den Brom, H.E.3
Agraït, N.4
Van Ruitenbeek, J.M.5
-
8
-
-
0035945249
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.87.266102
-
R. H. M. Smit, C. Untiedt, A. I. Yanson, and J. M. van Ruitenbeek, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.266102 87, 266102 (2001).
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 266102
-
-
Smit, R.H.M.1
Untiedt, C.2
Yanson, A.I.3
Van Ruitenbeek, J.M.4
-
9
-
-
1842427558
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.081401
-
C. Untiedt, D. M. T. Dekker, D. Djukic, and J. M. van Ruitenbeek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.081401 69, 081401 (R) (2004).
-
(2004)
Phys. Rev. B
, vol.69
, pp. 081401
-
-
Untiedt, C.1
Dekker, D.M.T.2
Djukic, D.3
Van Ruitenbeek, J.M.4
-
11
-
-
0037206850
-
-
NATUAS 0028-0836 10.1038/nature01103
-
R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert, and J. M. van Ruitenbeek, Nature (London) NATUAS 0028-0836 10.1038/nature01103 419, 906 (2002).
-
(2002)
Nature (London)
, vol.419
, pp. 906
-
-
Smit, R.H.M.1
Noat, Y.2
Untiedt, C.3
Lang, N.D.4
Van Hemert, M.C.5
Van Ruitenbeek, J.M.6
-
12
-
-
0042528948
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.67.245411
-
S. K. Nielsen, Y. Noat, M. Brandbyge, R. H. M. Smit, K. Hansen, L. Y. Chen, A. I. Yanson, F. Besenbacher, and J. M. van Ruitenbeek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.245411 67, 245411 (2003).
-
(2003)
Phys. Rev. B
, vol.67
, pp. 245411
-
-
Nielsen, S.K.1
Noat, Y.2
Brandbyge, M.3
Smit, R.H.M.4
Hansen, K.5
Chen, L.Y.6
Yanson, A.I.7
Besenbacher, F.8
Van Ruitenbeek, J.M.9
-
13
-
-
28644437276
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.71.161402
-
D. Djukic, K. S. Thygesen, C. Untiedt, R. H. M. Smit, K. W. Jacobsen, and J. M. van Ruitenbeek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.161402 71, 161402 (R) (2005).
-
(2005)
Phys. Rev. B
, vol.71
, pp. 161402
-
-
Djukic, D.1
Thygesen, K.S.2
Untiedt, C.3
Smit, R.H.M.4
Jacobsen, K.W.5
Van Ruitenbeek, J.M.6
-
14
-
-
34147107515
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.98.146802
-
M. Kiguchi, R. Stadler, I. S. Kristensen, D. Djukic, and J. M. van Ruitenbeek, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.146802 98, 146802 (2007).
-
(2007)
Phys. Rev. Lett.
, vol.98
, pp. 146802
-
-
Kiguchi, M.1
Stadler, R.2
Kristensen, I.S.3
Djukic, D.4
Van Ruitenbeek, J.M.5
-
17
-
-
33947485056
-
-
JPCHAX 0022-3654 10.1021/j100792a006
-
G. Blyholder, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100792a006 68, 2772 (1964).
-
(1964)
J. Phys. Chem.
, vol.68
, pp. 2772
-
-
Blyholder, G.1
-
19
-
-
0038518852
-
-
JCPSA6 0021-9606 10.1063/1.480773
-
A. Föhlisch, M. Nyberg, P. Bennich, L. Triguero, J. Hasselström, O. Karis, L. G. M. Pettersson, and A. Nilsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480773 112, 1946 (2000).
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1946
-
-
Föhlisch, A.1
Nyberg, M.2
Bennich, P.3
Triguero, L.4
Hasselström, J.5
Karis, O.6
Pettersson, L.G.M.7
Nilsson, A.8
-
20
-
-
0004009372
-
-
6th ed. (Wiley, New York
-
F. A. Cotton, G. Wilkinson, C. A. Murillo, and M. Bochmann, Advanced Inorganic Chemistry, 6th ed. (Wiley, New York, 1999).
-
(1999)
Advanced Inorganic Chemistry
-
-
Cotton, F.A.1
Wilkinson, G.2
Murillo, C.A.3
Bochmann, M.4
-
21
-
-
0344153308
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.68.144434
-
A. Delin and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.144434 68, 144434 (2003).
-
(2003)
Phys. Rev. B
, vol.68
, pp. 144434
-
-
Delin, A.1
Tosatti, E.2
-
22
-
-
33746622127
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.74.045429
-
A. Dal Corso, A. Smogunov, and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.045429 74, 045429 (2006).
-
(2006)
Phys. Rev. B
, vol.74
, pp. 045429
-
-
Dal Corso, A.1
Smogunov, A.2
Tosatti, E.3
-
23
-
-
20044389545
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.71.115106
-
A. Dal Corso and A. Mosca Conte, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.115106 71, 115106 (2005).
-
(2005)
Phys. Rev. B
, vol.71
, pp. 115106
-
-
Dal Corso, A.1
Mosca Conte, A.2
-
24
-
-
37849045233
-
-
NNAABX 1748-3387 10.1038/nnano.2007.419
-
A. Smogunov, A. Dal Corso, A. Delin, R. Weht, and E. Tosatti, Nat. Nanotechnol. NNAABX 1748-3387 10.1038/nnano.2007.419 3, 22 (2008).
-
(2008)
Nat. Nanotechnol.
, vol.3
, pp. 22
-
-
Smogunov, A.1
Dal Corso, A.2
Delin, A.3
Weht, R.4
Tosatti, E.5
-
25
-
-
0037104210
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.66.081405
-
S. R. Bahn, N. Lopez, J. K. Nørskov, and K. W. Jacobsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.081405 66, 081405 (R) (2002).
-
(2002)
Phys. Rev. B
, vol.66
, pp. 081405
-
-
Bahn, S.R.1
Lopez, N.2
Nørskov, J.K.3
Jacobsen, K.W.4
-
26
-
-
50049111449
-
-
M.S. thesis, Università degli Studi di Udine
-
G. Sclauzero, M.S. thesis, Università degli Studi di Udine, 2006.
-
(2006)
-
-
Sclauzero, G.1
-
27
-
-
50049124873
-
-
AIP Conf. Proc. Vol. AIP, Melville, NY
-
G. Sclauzero, A. Dal Corso, A. Smogunov, and E. Tosatti, Frontiers of Fundamental and Computational Physics: Ninth International Symposium, AIP Conf. Proc. Vol. 1018 (AIP, Melville, NY, 2008), pp. 201-204.
-
(2008)
Frontiers of Fundamental and Computational Physics: Ninth International Symposium
, vol.1018
, pp. 201-204
-
-
Sclauzero, G.1
Dal Corso, A.2
Smogunov, A.3
Tosatti, E.4
-
28
-
-
10644250257
-
-
PRVBAK 0096-8269 10.1103/PhysRev.136.B864
-
P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
-
(1964)
Phys. Rev.
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
30
-
-
0042113153
-
-
PRVAAH 0096-8250 10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
31
-
-
26144450583
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
-
J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
33
-
-
20544463457
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.41.7892
-
D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (R) (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
34
-
-
34548205281
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.76.054308
-
A. Dal Corso, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.054308 76, 054308 (2007).
-
(2007)
Phys. Rev. B
, vol.76
, pp. 054308
-
-
Dal Corso, A.1
-
35
-
-
50049097317
-
-
We used as reference SR (FR) all-electron configurations 2 s2 2 p2 (2 s 1/2 2 2 p 1/2 2) and 2 s2 2 p4 (2 s 1/2 2 2 p 1/2 2 2 p 3/2 2) for C and O, respectively. The core radii for all channels are (1.3, 1.6) and (1.4, 1.6) in the C and O PPs, respectively. The 3d channel potential was treated as local with core radii of (1.3) (C) and (1.4) (O). When two core radii are specified, that potential was pseudized in the US scheme, with the first radius representing the norm-conserving core radius and the second the US one.
-
We used as reference SR (FR) all-electron configurations 2 s2 2 p2 (2 s 1/2 2 2 p 1/2 2) and 2 s2 2 p4 (2 s 1/2 2 2 p 1/2 2 2 p 3/2 2) for C and O, respectively. The core radii for all channels are (1.3, 1.6) and (1.4, 1.6) in the C and O PPs, respectively. The 3d channel potential was treated as local with core radii of (1.3) (C) and (1.4) (O). When two core radii are specified, that potential was pseudized in the US scheme, with the first radius representing the norm-conserving core radius and the second the US one.
-
-
-
-
36
-
-
50049090713
-
-
The all-electron configurations are the same used in the SR-LDA case. The core radii of Pt are (1.8, 2.2) for the 5d orbitals, (2.6) for the 6p orbitals, and (2.4) for the 6s orbitals. For the 2s orbitals of C the core radius is (1.4, 1.6), while for all the other channels we used the same core radii of the LDA PP. The non-linear core correction (Ref.) has been included in all the PPs.
-
The all-electron configurations are the same used in the SR-LDA case. The core radii of Pt are (1.8, 2.2) for the 5d orbitals, (2.6) for the 6p orbitals, and (2.4) for the 6s orbitals. For the 2s orbitals of C the core radius is (1.4, 1.6), while for all the other channels we used the same core radii of the LDA PP. The non-linear core correction (Ref.) has been included in all the PPs.
-
-
-
-
37
-
-
0000720337
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.40.3616
-
M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3616 40, 3616 (1989).
-
(1989)
Phys. Rev. B
, vol.40
, pp. 3616
-
-
Methfessel, M.1
Paxton, A.T.2
-
38
-
-
0000567749
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.59.2267
-
H. Joon Choi and J. Ihm, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.2267 59, 2267 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 2267
-
-
Joon Choi, H.1
Ihm, J.2
-
39
-
-
4544228913
-
-
SUSCAS 0039-6028 10.1016/j.susc.2004.06.108
-
A. Smogunov, A. Dal Corso, and E. Tosatti, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2004.06.108 566-568, 390 (2004).
-
(2004)
Surf. Sci.
, vol.566-568
, pp. 390
-
-
Smogunov, A.1
Dal Corso, A.2
Tosatti, E.3
-
40
-
-
50049120382
-
-
We performed a test calculation with 25 Pt atoms for both bridge and substitutional SR geometries (see Sec. 3) and obtained very good agreement with the 17 Pt calculations. Around the Fermi energy the difference in the calculated transmission remains below 1%, while in the overall energy range the difference is at most 3%.
-
We performed a test calculation with 25 Pt atoms for both bridge and substitutional SR geometries (see Sec. 3) and obtained very good agreement with the 17 Pt calculations. Around the Fermi energy the difference in the calculated transmission remains below 1%, while in the overall energy range the difference is at most 3%.
-
-
-
-
41
-
-
50049119797
-
-
In the structural optimizations we require that each component of the force on the C and O atoms gets lower than 1 mRy/a.u. In the bridge and on-top geometries the C and O atoms are constrained to move on the axis perpendicular to the wire (x axis), while in the substitutional case we keep them aligned with the wire (hence on the z axis). In the tilted bridge configuration, the C and O atoms can move on the xz plane.
-
In the structural optimizations we require that each component of the force on the C and O atoms gets lower than 1 mRy/a.u. In the bridge and on-top geometries the C and O atoms are constrained to move on the axis perpendicular to the wire (x axis), while in the substitutional case we keep them aligned with the wire (hence on the z axis). In the tilted bridge configuration, the C and O atoms can move on the xz plane.
-
-
-
-
42
-
-
0035837035
-
-
JPCBFK 1089-5647 10.1021/jp002302t
-
P. Feibelman, B. Hammer, J. Norskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp002302t 105, 4018 (2001).
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 4018
-
-
Feibelman, P.1
Hammer, B.2
Norskov, J.3
Wagner, F.4
Scheffler, M.5
Stumpf, R.6
Watwe, R.7
Dumesic, J.8
-
43
-
-
33750008663
-
-
SUSCAS 0039-6028 10.1016/j.susc.2006.07.055
-
N. Oncel, W. J. van Beek, J. Huijben, B. Poelsema, and H. J. Zandvliet, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2006.07.055 600, 4690 (2006).
-
(2006)
Surf. Sci.
, vol.600
, pp. 4690
-
-
Oncel, N.1
Van Beek, W.J.2
Huijben, J.3
Poelsema, B.4
Zandvliet, H.J.5
-
44
-
-
50049115397
-
-
In the subs-oxygen case we start with the O atom next to a Pt atom and the C atom distant from the Pt atom at the other side. For dPt-Pt <9.0 the final configuration is the same as in the subs-carbon case (where we start with O distant from Pt), since the energy of that configuration is significantly lower.
-
In the subs-oxygen case we start with the O atom next to a Pt atom and the C atom distant from the Pt atom at the other side. For dPt-Pt <9.0 the final configuration is the same as in the subs-carbon case (where we start with O distant from Pt), since the energy of that configuration is significantly lower.
-
-
-
-
45
-
-
0345869771
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2003.12.034
-
H. Orita, N. Itoh, and Y. Inada, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2003.12.034 384, 271 (2004).
-
(2004)
Chem. Phys. Lett.
, vol.384
, pp. 271
-
-
Orita, H.1
Itoh, N.2
Inada, Y.3
-
46
-
-
50049107692
-
-
The atomic orbitals suited for the projection of states with Γ3 symmetry can be chosen among spinors which are eigenstates of the total angular momentum J2 [with eigenvalue j (j+1)], and of its projection along y, Jy (with eigenvalue jy). These states, labeled (j, jy), transform according to the Γ3 or Γ4 irreducible representations.
-
The atomic orbitals suited for the projection of states with Γ3 symmetry can be chosen among spinors which are eigenstates of the total angular momentum J2 [with eigenvalue j (j+1)], and of its projection along y, Jy (with eigenvalue jy). These states, labeled (j, jy), transform according to the Γ3 or Γ4 irreducible representations.
-
-
-
-
47
-
-
37649032177
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.70.045417
-
A. Smogunov, A. Dal Corso, and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.045417 70, 045417 (2004).
-
(2004)
Phys. Rev. B
, vol.70
, pp. 045417
-
-
Smogunov, A.1
Dal Corso, A.2
Tosatti, E.3
-
48
-
-
41049083554
-
-
JCPSA6 0021-9606 10.1063/1.2839275
-
M. Strange, I. S. Kristensen, K. S. Thygesen, and K. W. Jacobsen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2839275 128, 114714 (2008).
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 114714
-
-
Strange, M.1
Kristensen, I.S.2
Thygesen, K.S.3
Jacobsen, K.W.4
-
50
-
-
48449106452
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.78.014423
-
A. Smogunov, A. Dal Corso, and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.78.014423 78, 014423 (2008).
-
(2008)
Phys. Rev. B
, vol.78
, pp. 014423
-
-
Smogunov, A.1
Dal Corso, A.2
Tosatti, E.3
-
51
-
-
0000549623
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.26.1738
-
S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
-
(1982)
Phys. Rev. B
, vol.26
, pp. 1738
-
-
Louie, S.G.1
Froyen, S.2
Cohen, M.L.3
|