| |
Records |
Links |
|
Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
|
| |
Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
| |
Year  |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
| |
Language |
|
Wos |
000334602900052 |
Publication Date |
2014-03-21 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
|
| |
Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Cândido, L.; Rino, J.-P.; Studart, N.; Peeters, F.M. |
|
| |
Title |
Structure and spectrum of the anisotropically confined two-dimensional Yukawa system |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
|
| |
Volume |
10 |
Issue |
|
Pages |
11627-11644 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000077882400004 |
Publication Date |
2002-08-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.649 |
Times cited |
69 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.649; 1998 IF: 1.645 |
|
| |
Call Number |
UA @ lucian @ c:irua:24174 |
Serial |
3297 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Cândido, L.; Rino, J.-P.; Studart, N.; Peeters, F.M. |
|
| |
Title |
Classical model of clusters of screened charges in quantum dots |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Brazilian journal of physics |
Abbreviated Journal |
Braz J Phys |
|
| |
Volume |
27 |
Issue |
A |
Pages |
312-315 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
São Paulo |
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0103-9733 |
ISBN |
|
Additional Links |
UA library record |
|
| |
Impact Factor |
0.732 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 0.732; 1997 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:19297 |
Serial |
367 |
|
| Permanent link to this record |
