A Theoretical Study of Electronic and Vibrational Properties of Neutral, Cationic, and Anionic B24 Clusters

نویسندگان

  • KAH CHUN LAU
  • MRINALINI DESHPANDE
  • RANJIT PATI
  • RAVINDRA PANDEY
چکیده

The equilibrium geometries, electronic and vibrational properties, and static polarizability of B24, B24 , and B24 clusters are reported here. First-principles calculations based on density functional theory predict the staggered double-ring configuration to be the ground state for B24, B24 , and B24 , in contrast to the quasi-planar structure observed in small neutral and ionized Bn clusters with n 15. Furthermore, the (4 B6) tubular structure is found to be relatively stable in comparison to the 3D cage structure. The presence of delocalized and multicentered bonds appears to be the cause of the stability of the double-ring and tubular isomers. For the ground state of B24, the lower and upper bound of the electron affinity is 2.67 and 2.81 eV, respectively, and the vertical ionization potential is 6.88 eV. Analysis of the frequency spectrum of the double-ring and tubular isomers reveals the characteristic vibrational modes typically observed in carbon nanotubes. The corresponding IR spectrum also reflects the presence of some of these characteristic modes in the neutral and ionized B24, suggesting that double-ring and tubular structures can be considered as the building blocks of boron nanotubes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem 103:

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters

The structural and electronic properties for the global minimum structures of medium-sized neutral, anionic and cationic Sin(μ) (n = 20-30, μ = 0, -1 and +1) clusters have been studied using an unbiased CALYPSO structure searching method in conjunction with first-principles calculations. A large number of low-lying isomers are optimized at the B3PW91/6-311 + G* level of theory. Harmonic vibrati...

متن کامل

Structural and electronic properties of neutral and ionic Ga(n)On clusters with n = 4-7.

We report the results of a theoretical study of neutral, anionic, and cationic Ga(n)On clusters (n = 4-7), focusing on their ground-state configurations, stability, and electronic properties. The structural motif of these small gallium oxide clusters appears to be a rhombus or a hexagonal ring with alternate gallium and oxygen atoms. With the increase in the cluster size from Ga4O4 to Ga7O7, th...

متن کامل

Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters

The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in two different configurations, corresponding to the πand di-σ -bonded species. Adsorption in the π-bonded mode dominates over the di-σ mode over all considered ...

متن کامل

Investigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption

In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...

متن کامل

Investigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption

In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2005