[QE-users] V2C showing V-V bonds

[Ms.Shruthi A S]

Thank you for the quick reply and I will try to analyze the charge density difference.

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________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Tone Kokalj <tone.kokalj at ijs.si>
Sent: Friday, March 14, 2025 11:50:05 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] V2C showing V-V bonds

Dear Shruthi,

Yes, this is how you control whether a "stick" indicating a bond is
drawn or not. However, note that such drawn "sticks" are only empirical
indications of bonds (based on interatomic distances) without any
reference to the underlying electronic structure. Furthermore, these
sticks are on/off only. In contrast, chemical bonds do not disappear
abruptly but instead get weaker with increasing distance. To get a
better insight, you need to analyze the electronic structure, and for
chemical bonds, charge density difference is a simple and useful tool.

Best regards,
Tone
--
Jožef Stefan Institute, Ljubljana, Slovenia


On Fri, 2025-03-14 at 04:04 +0000, Ms.Shruthi A S via users wrote:
>
>
>
>
>
> Hello All,
>
> I am currently working on a 2D V₂C monolayer and successfully
> replicated the band structure reported in the literature. However,
> when visualizing the structure in Xcrysden, it shows an unexpected V-
> V bond. To address this, I modified the chemical connectivity factor
> in the "Modify" option, reducing it from 1.005 to 1.002, which caused
> the bond to disappear. Is this the correct approach, or am I making
> an error?
>
> Thanks and Regards
> Shruthi A S
> Research Scholar,
> Nanoelectronics Research Laboratory
> Department of Electronics,
> Amrita Vishwa Vidyapeetham
> Amrita School of Engineering-Bangalore
> India
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