Electronic structure, bonding, and properties of SnmGen (m+n⩽5) clusters: A DFT study

Samanta, Pabitra Narayan; Das, Kalyan Kumar

doi:10.1016/j.comptc.2011.11.038

Cited by 23 publications

(18 citation statements)

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“…They found that a relative high stability of TM (Sc, Ti, V) doped germanium clusters may be related to the formation of a filled shell free-electron gas inside the germanium cage or to the geometric effects [17]. The growth behavior, electronic and magnetic properties of TMGen (TM = Mn, Co, Ni, Cr; n = 1-13) [20,21], (TM = Ti, Zr and Hf; n = 1-20) [22], SnmGen (m + n ≤ 5) [23], AlGen (n = 1-9) [24] clusters have been also investigated. It was found that the magnetic behavior of TMGen (TM = Mn, Co, Ni, Cr) clusters is due to TM doping atoms and the magnetic moment is mainly localized at the TM site and neighbouring Ge atoms [20,21].…”

Section: Introductionmentioning

confidence: 99%

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

2019

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The structural, electronic and magnetic properties of niobium and tantalum doped germanium clusters MGen (M = Nb, Ta and n = 1-19) are investigated by first principles calculations within the Density Functional Theory approach (DFT). The growth pattern behaviors, stabilities, and electronic properties are presented and discussed. Endohedral cagelike structures in which the metal atom is encapsulated are favored for n ≥ 10. The doping metal atom contributes largely to strengthen the stability of the germanium cage-like structures with the binding energy ordered as follows BE(Gen+1) < BE (VGen) < BE(NbGen) < BE(TaGen). Our results highlight the relative high stability of NbGe15, TaGe15 and VGe14.

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Section: Introductionmentioning

confidence: 99%

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

2019

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“…The calculation results in Figure and reveal that both Sn 2 Al − and Sn 2 Al + are linear structures, and these similarities are also apparent when compared with the geometry of Sn 2 Al. However, the ground‐state structures of Sn 2 Al (0, ±1) are different from the lowest energy structures of Sn 2 Ge (0, ±1) , which are triangular structures . The rhombic structure is found to be the lowest energy with C 2v symmetry of Sn 3 Al cluster, which is in agreement with Sn 4 cluster, but Sn 3 Ti cluster is tetrahedral configuration, differing from ours in the way that Al atom is doped to Sn 4 .…”

Section: Resultsmentioning

confidence: 50%

“…As the performance (ground‐state geometry, chemical bonding, electronic property, magnetic moment, and so on) of host cluster will be changed when an atom is doped, to change the performance of host cluster, the doping of cluster has also become a potential research direction . There are some reports on the doped tin cluster . An interesting example is icosahedral MnSn 12 cluster where Kumar and Kawazoe showed that the doping of a Mn atom could increase the magnetic moment.…”

Section: Introductionmentioning

confidence: 99%

A Study of Sn_nAl Clusters by Density Functional Theory: Comparison with Their Anions and Cations

Shi

Deng

Liu

et al. 2019

Physica Status Solidi (b)

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The atomic structures, stabilities, electronic structures, and magnetic moments of neutral and singly positively and negatively charged SnnAl (n = 1–10) clusters are calculated with B3LYP/SDD method in density functional theory. Detailed analyses are implemented to acquire the properties of SnnAl(0, ±1) clusters, such as relative stabilities, electronic properties, natural population analyses, and magnetic moments. The calculation results show that the ground‐state structures of Sn2Al, Sn7Al, and Sn8Al clusters are different from those of Sn3, Sn8, and Sn9 clusters, the variation trend of binding energies of Snn + 1 and SnnAl(0, ±1) coincides, and the small kinks are the same. It is found that the changing tendency of the vertical electron detachment energies (VDEs) of Snn + 1 and SnnAl(0, ±1) is almost consistent with that of the adiabatic electron affinities (AEAs), except Sn8Al. Furthermore, the adiabatic ionization potential energies (AIPs) of SnnAl and Snn + 1 clusters exhibit oscillatory behavior, but the variation trend of SnnAl is contrary to that of Snn + 1 from n = 1 to n = 7. The simulation results indicate that SnnAl− and SnnAl+ display a similarity in the magnetic moments, when n = 1, 3, 4, 5, 6, 7, and 9. The charges are transferred from Al to Sn in Sn1–4Al.

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“…Địa chỉ email: nguyenhuutho04@gmail.com https://doi.org/10.25073/2588-1140/vnunst.4946 đề nghiên cứu nóng trong cả vật lý và hóa học. Do kích thước rất nhỏ nên những hiểu biết về các tính chất vật lý và hóa học của chúng trở nên rất quan trọng đối với nhiều ứng dụng trong các lĩnh vực khác nhau như vật liệu quang điện tử, chất xúc tác, nanoelectronic và spintronic [2][3][4]. Các cluster có tính bán dẫn được hình thành bởi các nguyên tố nhóm 14 bảng tuần hoàn cũng đã được nghiên cứu nhiều cả về mặt thực nghiệm và lý thuyết theo những mục tiêu ứng dụng công nghệ của chúng.…”

Section: Mở đầUunclassified

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

Tho

Tu²

2019

NST

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Geometries associated relative stabilities, averaged binding energy, fragmentation energy, second-order energy difference and energy gaps of V-doped germanium cationic clusters GenV+ (n = 9-13) have been investigated by using density functional theory with the BP86 exchange-correlation potential and effective core potential (ECP) LanL2DZ basis sets. Natural population analysis charge is also examined to understand the associated charge transfer in structures of clusters. When an electron is removed from neutral cluster GenV to form the cation cluster GenV+, geometric structure of the lowest energy isomers change. The endohedral cage structure of the cation clusters appears at n = 10 in the cluster Ge10V+. The lowest energy isomers of cation cluster are in triplet state or singlet state. The cluster Ge10V+ is found to be the most stable in terms of stability parameters in the all system GenV+ (n = 9 - 13). Keywords: BP86/LANL2DZ, binding energy, V-Ge clusters, structure of clusters. 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Electronic structure, bonding, and properties of SnmGen (m+n⩽5) clusters: A DFT study

Cited by 23 publications

References 44 publications

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

A Study of Sn_nAl Clusters by Density Functional Theory: Comparison with Their Anions and Cations

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

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Electronic structure, bonding, and properties of SnmGen (m+n⩽5) clusters: A DFT study

Cited by 23 publications

References 44 publications

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

A Study of SnnAl Clusters by Density Functional Theory: Comparison with Their Anions and Cations

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

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A Study of Sn_nAl Clusters by Density Functional Theory: Comparison with Their Anions and Cations