How Metallic are Small Sodium Clusters?

Bowlan, John; Liang, Anthony; Heer, Walt A. de

doi:10.1103/physrevlett.106.043401

Cited by 57 publications

(52 citation statements)

References 27 publications

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“…The electric dipole polarizability of sodium clusters has been extensively studied, both experimentally [99][100][101] and theoretically [102][103][104]. In addition, the polarizability of the sodium atom is accurately known.…”

Section: Sodium Tetramer a Very Soft Moleculementioning

confidence: 99%

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

Maroulis

2012

Structure and Bonding

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We have examined the predictive capability of density functional theory methods in calculations of electric polarizability and hyperpolarizability. We have focused on test cases belonging to three high-priority classes of molecular systems: "soft" metal clusters, novel types of compounds, and weakly bonded molecules. The performance of theoretical methods over arbitrary collections of molecular properties can be analyzed and classified by the introduction of a new methodology based on graph theoretic considerations and pattern recognition techniques.

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Section: Sodium Tetramer a Very Soft Moleculementioning

confidence: 99%

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

Maroulis

2012

Structure and Bonding

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“…43 The optical absorption spectrum of pentagonal Al 5 ( Fig. 8) has few low energy peaks followed by major absorption (V ) at 4.…”

Section: Almentioning

confidence: 99%

Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters

Shinde

Shukla

2014

Phys. Chem. Chem. Phys.

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We report the linear optical absorption spectra of aluminum clusters Al n (n=2-5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles doubles (CCSD) level of theory. With these optimized ground-state geometries, excited states of different clusters were computed using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wave functions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, and thus their photoabsorption spectra. The convergence of our * To whom correspondence should be addressed † Electronic Supplementary Information (ESI) available: A detailed information about wave functions of excited states contributing to various photoabsorption peaks is presented in the supplementary information (Table I Bombay, Mumbai, Maharashtra 400076, India. Fax: +91 22 2576 7552; Tel: +91 22 2576 7576; E-mail: shukla@phy.iitb.ac.in 1 results with respect to the basis sets, and the size of the CI expansion, was carefully examined. Our results were found to be significantly different as compared to those obtained using time-dependent density functional theory (TDDFT) [Deshpande et al. Phys. Rev. B, 2003, 68, 035428]. When compared to available experimental data for the isomers of Al 2 and Al 3 , our results are in very good agreement as far as important peak positions are concerned. The contribution of configurations to many body wavefunction of various excited states suggests that in most cases optical excitations involved are collective, and plasmonic in nature.

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“…In particular, in contrast with the naive expectations, non-monotonic dependence B n (N) of the vortex nucleation field on the array's sizes can be realized under certain conditions. This behavior is caused by the properties of collective spin-wave excitations in finite arrays and, in some sense, is analogous to the behavior of the ionization potential [16], polarizability [17], conductance [18] and magnetic moment [19] in small atomic clusters.…”

Section: Introductionmentioning

confidence: 92%

Influence of the properties of soft collective spin wave modes on the magnetization reversal in finite arrays of dipolarly coupled magnetic dots

Stebliy

Samardak

Chebotkevich

et al. 2015

Journal of Magnetism and Magnetic Materials

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How Metallic are Small Sodium Clusters?

Cited by 57 publications

References 27 publications

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

Large-scale first principles configuration interaction calculations of optical absorption in aluminum clusters

Influence of the properties of soft collective spin wave modes on the magnetization reversal in finite arrays of dipolarly coupled magnetic dots

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